CID 16133579

S-dc(15) oligonucleotide phosphorothioate

Structural Information

Molecular Formula
C153H205N51O84P16S16
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C153H205N51O84P16S16/c154-103-1-18-188(137(207)171-103)120-35-69(206)87(257-120)53-240-289(224,305)274-71-37-122(190-20-3-105(156)173-139(190)209)259-89(71)55-242-291(226,307)276-73-39-124(192-22-5-107(158)175-141(192)211)261-91(73)57-244-293(228,309)278-75-41-126(194-24-7-109(160)177-143(194)213)263-93(75)59-246-295(230,311)280-77-43-128(196-26-9-111(162)179-145(196)215)265-95(77)61-248-297(232,313)282-79-45-130(198-28-11-113(164)181-147(198)217)267-97(79)63-250-299(234,315)284-81-47-132(200-30-13-115(166)183-149(200)219)269-99(81)65-252-301(236,317)286-83-49-134(202-32-15-117(168)185-151(202)221)271-101(83)67-254-303(238,319)288-85-51-136(204-34-17-119(170)187-153(204)223)272-102(85)68-255-304(239,320)287-84-50-135(203-33-16-118(169)186-152(203)222)270-100(84)66-253-302(237,318)285-82-48-133(201-31-14-116(167)184-150(201)220)268-98(82)64-251-300(235,316)283-80-46-131(199-29-12-114(165)182-148(199)218)266-96(80)62-249-298(233,314)281-78-44-129(197-27-10-112(163)180-146(197)216)264-94(78)60-247-296(231,312)279-76-42-127(195-25-8-110(161)178-144(195)214)262-92(76)58-245-294(229,310)277-74-40-125(193-23-6-108(159)176-142(193)212)260-90(74)56-243-292(227,308)275-72-38-123(191-21-4-106(157)174-140(191)210)258-88(72)54-241-290(225,306)273-70-36-121(256-86(70)52-205)189-19-2-104(155)172-138(189)208/h1-34,69-102,120-136,205-206H,35-68H2,(H,224,305)(H,225,306)(H,226,307)(H,227,308)(H,228,309)(H,229,310)(H,230,311)(H,231,312)(H,232,313)(H,233,314)(H,234,315)(H,235,316)(H,236,317)(H,237,318)(H,238,319)(H,239,320)(H2,154,171,207)(H2,155,172,208)(H2,156,173,209)(H2,157,174,210)(H2,158,175,211)(H2,159,176,212)(H2,160,177,213)(H2,161,178,214)(H2,162,179,215)(H2,163,180,216)(H2,164,181,217)(H2,165,182,218)(H2,166,183,219)(H2,167,184,220)(H2,168,185,221)(H2,169,186,222)(H2,170,187,223)
InChIKey
MZDKBJGLSKLDNG-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5107.4673 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5108.4746 311.7
[M+Na]+ 5130.4565 311.8
[M-H]- 5106.4600 311.7
[M+NH4]+ 5125.5011 311.7
[M+K]+ 5146.4305 311.7
[M+H-H2O]+ 5090.4646 311.7
[M+HCOO]- 5152.4655 311.7
[M+CH3COO]- 5166.4812 311.7
[M+Na-2H]- 5128.4420 311.8
[M]+ 5107.4668 311.7
[M]- 5107.4678 311.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.