[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C24H24N5O15P3 — CID 90740738

IUPAC[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-20(42-46(37,38)44-47(39,40)43-45(34,35)36)24(33,16(10-30)41-23)19(32)15-8-6-14(7-9-15)18(31)13-4-2-1-3-5-13/h1-9,11-12,16,20,23,30,33H,10H2,(H,37,38)(H,39,40)(H2,25,26,27)(H2,34,35,36)/t16-,20+,23-,24+/m1/s1
InChIKeyOMKJQFARZQDQEV-JLPBCEFPSA-N
MW715.40 g/mol
LogP0.86
Rot. Bonds12

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 90740738) has the molecular formula C24H24N5O15P3 and a molecular weight of 715.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID90740738
Molecular FormulaC24H24N5O15P3
Molecular Weight715.40 g/mol
Exact Mass715.05
IUPAC Name[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-20(42-46(37,38)44-47(39,40)43-45(34,35)36)24(33,16(10-30)41-23)19(32)15-8-6-14(7-9-15)18(31)13-4-2-1-3-5-13/h1-9,11-12,16,20,23,30,33H,10H2,(H,37,38)(H,39,40)(H2,25,26,27)(H2,34,35,36)/t16-,20+,23-,24+/m1/s1
InChIKeyOMKJQFARZQDQEV-JLPBCEFPSA-N
XLogP0.86
TPSA313.27 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.40
LogP ≤ 50.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methoxyoxolane-3-carbothioic S-acid
CID 178182080
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
CID 71308559
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 90740738) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is OMKJQFARZQDQEV-JLPBCEFPSA-N. The full InChI is InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-20(42-46(37,38)44-47(39,40)43-45(34,35)36)24(33,16(10-30)41-23)19(32)15-8-6-14(7-9-15)18(31)13-4-2-1-3-5-13/h1-9,11-12,16,20,23,30,33H,10H2,(H,37,38)(H,39,40)(H2,25,26,27)(H2,34,35,36)/t16-,20+,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 715.40 g/mol, XLogP of 0.86, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 90740738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).