[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C36H39N10O18P3 — CID 136961906

IUPAC[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESCn1c(/C=C\c2ccc3c(c2)Cc2ccccc2-3)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C36H39N10O18P3/c1-44-22(9-7-15-6-8-19-17(10-15)11-16-4-2-3-5-18(16)19)46(30-24(44)32(52)43-36(38)41-30)34-28(50)26(48)21(62-34)13-60-66(55,56)64-67(57,58)63-65(53,54)59-12-20-25(47)27(49)33(61-20)45-14-39-23-29(45)40-35(37)42-31(23)51/h2-10,14,20-21,25-28,33-34,47-50H,11-13H2,1H3,(H8-,37,38,40,41,42,43,51,52,53,54,55,56,57,58)/b9-7-/t20-,21-,25-,26-,27-,28-,33-,34-/m1/s1
InChIKeyNBILRRWPVHZBBV-XYFDWTISSA-N
MW992.68 g/mol
LogP-1.44
Rot. Bonds14

About [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 136961906) has the molecular formula C36H39N10O18P3 and a molecular weight of 992.68 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID136961906
Molecular FormulaC36H39N10O18P3
Molecular Weight992.68 g/mol
Exact Mass992.17
IUPAC Name[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESCn1c(/C=C\c2ccc3c(c2)Cc2ccccc2-3)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C36H39N10O18P3/c1-44-22(9-7-15-6-8-19-17(10-15)11-16-4-2-3-5-18(16)19)46(30-24(44)32(52)43-36(38)41-30)34-28(50)26(48)21(62-34)13-60-66(55,56)64-67(57,58)63-65(53,54)59-12-20-25(47)27(49)33(61-20)45-14-39-23-29(45)40-35(37)42-31(23)51/h2-10,14,20-21,25-28,33-34,47-50H,11-13H2,1H3,(H8-,37,38,40,41,42,43,51,52,53,54,55,56,57,58)/b9-7-/t20-,21-,25-,26-,27-,28-,33-,34-/m1/s1
InChIKeyNBILRRWPVHZBBV-XYFDWTISSA-N
XLogP-1.44
TPSA421.20 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.68
LogP ≤ 5-1.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate
CID 135404876
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137169083
[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 135600367
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 164886590
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 176583508
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 135884481
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-fluorophosphinic acid
CID 136806493
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 135818278

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 136961906) is [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Cn1c(/C=C\c2ccc3c(c2)Cc2ccccc2-3)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is NBILRRWPVHZBBV-XYFDWTISSA-N. The full InChI is InChI=1S/C36H39N10O18P3/c1-44-22(9-7-15-6-8-19-17(10-15)11-16-4-2-3-5-18(16)19)46(30-24(44)32(52)43-36(38)41-30)34-28(50)26(48)21(62-34)13-60-66(55,56)64-67(57,58)63-65(53,54)59-12-20-25(47)27(49)33(61-20)45-14-39-23-29(45)40-35(37)42-31(23)51/h2-10,14,20-21,25-28,33-34,47-50H,11-13H2,1H3,(H8-,37,38,40,41,42,43,51,52,53,54,55,56,57,58)/b9-7-/t20-,21-,25-,26-,27-,28-,33-,34-/m1/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
[[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 992.68 g/mol, XLogP of -1.44, 14 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-[2-amino-8-[(Z)-2-(9H-fluoren-2-yl)ethenyl]-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 136961906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).