[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C10H15N5O9P2 — CID 53477733

IUPAC[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7?/m0/s1
InChIKeyDAEAPNUQQAICNR-GFCOJPQKSA-N
MW411.20 g/mol
LogP-0.72
Rot. Bonds6

About [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 53477733) has the molecular formula C10H15N5O9P2 and a molecular weight of 411.20 g/mol. Its IUPAC name is [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID53477733
Molecular FormulaC10H15N5O9P2
Molecular Weight411.20 g/mol
Exact Mass411.03
IUPAC Name[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7?/m0/s1
InChIKeyDAEAPNUQQAICNR-GFCOJPQKSA-N
XLogP-0.72
TPSA212.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 53477733) is [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1ncnc2c1ncn2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is DAEAPNUQQAICNR-GFCOJPQKSA-N. The full InChI is InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7?/m0/s1.
What are the key properties of [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 411.20 g/mol, XLogP of -0.72, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 53477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).