[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C17H19N5O10P2 — CID 10625659

IUPAC[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1)c1ccccc1
InChIInChI=1S/C17H19N5O10P2/c23-17(10-4-2-1-3-5-10)21-15-14-16(19-8-18-15)22(9-20-14)13-6-11(32-34(27,28)29)12(31-13)7-30-33(24,25)26/h1-5,8-9,11-13H,6-7H2,(H2,24,25,26)(H2,27,28,29)(H,18,19,21,23)/t11-,12+,13+/m0/s1
InChIKeyZVPXZZWPAATWSC-YNEHKIRRSA-N
MW515.31 g/mol
LogP0.95
Rot. Bonds8

About [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 10625659) has the molecular formula C17H19N5O10P2 and a molecular weight of 515.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID10625659
Molecular FormulaC17H19N5O10P2
Molecular Weight515.31 g/mol
Exact Mass515.06
IUPAC Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1)c1ccccc1
InChIInChI=1S/C17H19N5O10P2/c23-17(10-4-2-1-3-5-10)21-15-14-16(19-8-18-15)22(9-20-14)13-6-11(32-34(27,28)29)12(31-13)7-30-33(24,25)26/h1-5,8-9,11-13H,6-7H2,(H2,24,25,26)(H2,27,28,29)(H,18,19,21,23)/t11-,12+,13+/m0/s1
InChIKeyZVPXZZWPAATWSC-YNEHKIRRSA-N
XLogP0.95
TPSA215.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.31
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 10625659) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is ZVPXZZWPAATWSC-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H19N5O10P2/c23-17(10-4-2-1-3-5-10)21-15-14-16(19-8-18-15)22(9-20-14)13-6-11(32-34(27,28)29)12(31-13)7-30-33(24,25)26/h1-5,8-9,11-13H,6-7H2,(H2,24,25,26)(H2,27,28,29)(H,18,19,21,23)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 515.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10625659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).