[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate

C17H17N5O9P- — CID 91826555

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1
InChIKeyDMJCKNFAONBFQI-XNIJJKJLSA-M
MW466.32 g/mol
LogP-0.92
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate (PubChem CID 91826555) has the molecular formula C17H17N5O9P- and a molecular weight of 466.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate
PubChem CID91826555
Molecular FormulaC17H17N5O9P-
Molecular Weight466.32 g/mol
Exact Mass466.08
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1
InChIKeyDMJCKNFAONBFQI-XNIJJKJLSA-M
XLogP-0.92
TPSA215.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate (CID 91826555) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate?
The InChIKey is DMJCKNFAONBFQI-XNIJJKJLSA-M. The full InChI is InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate has a molecular weight of 466.32 g/mol, XLogP of -0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate is sourced from PubChem (CID 91826555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).