CID 16197260

Ccmpc mpampampt mptmpcmpt mpgmpampa mpampampt

Structural Information

Molecular Formula
C159H211N55O73P14
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)OC3CC(OC3COP(=O)(C)OC4CC(OC4COP(=O)(C)OC5CC(OC5COP(=O)(C)OC6CC(OC6COP(=O)(C)OC7CC(OC7COP(=O)(C)OC8CC(OC8COP(=O)(C)OC9CC(OC9COP(=O)(C)OC1CC(OC1COP(=O)(C)OC1CC(OC1COP(=O)(C)OC1CC(OC1COP(=O)(C)OC1CC(OC1COP(=O)(C)OC1CC(OC1COP(=O)(C)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C159H211N55O73P14/c1-73-41-204(156(226)196-146(73)217)111-26-77(216)93(260-111)46-245-288(5,230)280-85-34-119(208-66-183-126-133(164)171-60-177-139(126)208)267-99(85)52-252-296(13,238)283-88-37-122(211-69-186-129-136(167)174-63-180-142(129)211)270-102(88)55-254-298(15,240)284-89-38-123(212-70-187-130-137(168)175-64-181-143(130)212)271-103(89)56-255-299(16,241)285-90-39-124(213-71-188-131-138(169)176-65-182-144(131)213)272-104(90)57-256-300(17,242)286-91-40-125(214-72-189-132-145(214)194-151(170)195-150(132)221)273-105(91)58-257-294(11,236)279-84-33-118(207-44-76(4)149(220)199-159(207)229)264-96(84)49-248-289(6,231)274-79-28-113(201-23-19-108(161)191-153(201)223)262-95(79)48-247-292(9,234)277-82-31-116(205-42-74(2)147(218)197-157(205)227)265-97(82)50-249-293(10,235)278-83-32-117(206-43-75(3)148(219)198-158(206)228)266-98(83)51-250-295(12,237)281-86-35-120(209-67-184-127-134(165)172-61-178-140(127)209)269-101(86)54-253-297(14,239)282-87-36-121(210-68-185-128-135(166)173-62-179-141(128)210)268-100(87)53-251-290(7,232)275-80-29-114(202-24-20-109(162)192-154(202)224)261-94(80)47-246-291(8,233)276-81-30-115(203-25-21-110(163)193-155(203)225)263-106(81)59-258-301(243,244)287-78-27-112(259-92(78)45-215)200-22-18-107(160)190-152(200)222/h18-25,41-44,60-72,77-106,111-125,215-216H,26-40,45-59H2,1-17H3,(H,243,244)(H2,160,190,222)(H2,161,191,223)(H2,162,192,224)(H2,163,193,225)(H2,164,171,177)(H2,165,172,178)(H2,166,173,179)(H2,167,174,180)(H2,168,175,181)(H2,169,176,182)(H,196,217,226)(H,197,218,227)(H,198,219,228)(H,199,220,229)(H3,170,194,195,221)
InChIKey
PZBQPKJXUCGIRK-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4492.0815 Da
Monoisotopic Mass

-21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4493.0888 309.9
[M+Na]+ 4515.0707 310.1
[M-H]- 4491.0742 309.9
[M+NH4]+ 4510.1153 310.0
[M+K]+ 4531.0447 310.0
[M+H-H2O]+ 4475.0788 309.8
[M+HCOO]- 4537.0797 310.0
[M+CH3COO]- 4551.0954 310.0
[M+Na-2H]- 4513.0562 310.4
[M]+ 4492.0810 310.1
[M]- 4492.0820 310.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.