[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C10H12N5O9P2-3 — CID 21125569

IUPAC[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[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)/p-3/t5-,6+,7+/m0/s1
InChIKeyDAEAPNUQQAICNR-RRKCRQDMSA-K
MW408.18 g/mol
LogP-2.61
Rot. Bonds6

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 21125569) has the molecular formula C10H12N5O9P2-3 and a molecular weight of 408.18 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID21125569
Molecular FormulaC10H12N5O9P2-3
Molecular Weight408.18 g/mol
Exact Mass408.01
IUPAC Name[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[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)/p-3/t5-,6+,7+/m0/s1
InChIKeyDAEAPNUQQAICNR-RRKCRQDMSA-K
XLogP-2.61
TPSA220.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.18
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 21125569) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O1.
What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is DAEAPNUQQAICNR-RRKCRQDMSA-K. 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)/p-3/t5-,6+,7+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 408.18 g/mol, XLogP of -2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 21125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).