[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate

C21H27N5O13P2 — CID 57358508

IUPAC[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(c3ccccc3)C(O)C2O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H27N5O13P2/c22-19-13-20(24-8-23-19)26(9-25-13)21-17(30)15(28)12(38-21)7-36-41(33,34)39-40(31,32)35-6-11-14(27)16(29)18(37-11)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-18,21,27-30H,6-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/t11?,12-,14?,15+,16?,17-,18?,21-/m1/s1
InChIKeyKFGSYRXPFCYJJR-KKXYTQPASA-N
MW619.42 g/mol
LogP-0.86
Rot. Bonds10

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate (PubChem CID 57358508) has the molecular formula C21H27N5O13P2 and a molecular weight of 619.42 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
PubChem CID57358508
Molecular FormulaC21H27N5O13P2
Molecular Weight619.42 g/mol
Exact Mass619.11
IUPAC Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(c3ccccc3)C(O)C2O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H27N5O13P2/c22-19-13-20(24-8-23-19)26(9-25-13)21-17(30)15(28)12(38-21)7-36-41(33,34)39-40(31,32)35-6-11-14(27)16(29)18(37-11)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-18,21,27-30H,6-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/t11?,12-,14?,15+,16?,17-,18?,21-/m1/s1
InChIKeyKFGSYRXPFCYJJR-KKXYTQPASA-N
XLogP-0.86
TPSA271.29 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.42
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate with MolForge

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Related Compounds

CID 172640163
CID 172640163
[[(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
[[(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,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
CID 11593413
CID 11593413
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
CID 12000021
CID 12000021
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate (CID 57358508) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(c3ccccc3)C(O)C2O)[C@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate?
The InChIKey is KFGSYRXPFCYJJR-KKXYTQPASA-N. The full InChI is InChI=1S/C21H27N5O13P2/c22-19-13-20(24-8-23-19)26(9-25-13)21-17(30)15(28)12(38-21)7-36-41(33,34)39-40(31,32)35-6-11-14(27)16(29)18(37-11)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-18,21,27-30H,6-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/t11?,12-,14?,15+,16?,17-,18?,21-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate has a molecular weight of 619.42 g/mol, XLogP of -0.86, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate is sourced from PubChem (CID 57358508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).