[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate

C38H39N5O9P2 — CID 10509405

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H39N5O9P2/c1-28-34(51-53(44,46-22-29-14-6-2-7-15-29)47-23-30-16-8-3-9-17-30)35(38(50-28)43-27-42-33-36(39)40-26-41-37(33)43)52-54(45,48-24-31-18-10-4-11-19-31)49-25-32-20-12-5-13-21-32/h2-21,26-28,34-35,38H,22-25H2,1H3,(H2,39,40,41)/t28-,34-,35-,38-/m1/s1
InChIKeyZQCPMOJVFVXJFF-MJGFWXCTSA-N
MW771.70 g/mol
LogP8.18
Rot. Bonds17

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate (PubChem CID 10509405) has the molecular formula C38H39N5O9P2 and a molecular weight of 771.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
PubChem CID10509405
Molecular FormulaC38H39N5O9P2
Molecular Weight771.70 g/mol
Exact Mass771.22
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H39N5O9P2/c1-28-34(51-53(44,46-22-29-14-6-2-7-15-29)47-23-30-16-8-3-9-17-30)35(38(50-28)43-27-42-33-36(39)40-26-41-37(33)43)52-54(45,48-24-31-18-10-4-11-19-31)49-25-32-20-12-5-13-21-32/h2-21,26-28,34-35,38H,22-25H2,1H3,(H2,39,40,41)/t28-,34-,35-,38-/m1/s1
InChIKeyZQCPMOJVFVXJFF-MJGFWXCTSA-N
XLogP8.18
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.70
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dimethoxy-2-methyloxolan-2-yl]methyl dibenzyl phosphate
CID 155096118
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate
CID 58989277
[(3S,4S)-5-acetyloxy-6-[[[(2R,4S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 174118733
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
CID 131846681
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate
CID 170453417
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
CID 134459860
2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate (CID 10509405) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate is C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate?
The InChIKey is ZQCPMOJVFVXJFF-MJGFWXCTSA-N. The full InChI is InChI=1S/C38H39N5O9P2/c1-28-34(51-53(44,46-22-29-14-6-2-7-15-29)47-23-30-16-8-3-9-17-30)35(38(50-28)43-27-42-33-36(39)40-26-41-37(33)43)52-54(45,48-24-31-18-10-4-11-19-31)49-25-32-20-12-5-13-21-32/h2-21,26-28,34-35,38H,22-25H2,1H3,(H2,39,40,41)/t28-,34-,35-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate has a molecular weight of 771.70 g/mol, XLogP of 8.18, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate is sourced from PubChem (CID 10509405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).