[(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

C11H17N4O13P3 — CID 175675981

About [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate

[(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (PubChem CID 175675981) has the molecular formula C11H17N4O13P3 and a molecular weight of 506.19 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
• PubChem CID: 175675981
• Molecular Formula: C11H17N4O13P3
• Molecular Weight: 506.19 g/mol
• Exact Mass: 506.00
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
• SMILES: COP(=O)(O[C@H]1O[C@@H](C2C=Nc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C11H17N4O13P3/c1-24-31(23,28-30(21,22)27-29(18,19)20)26-11-8(17)7(16)9(25-11)4-2-13-6-5(4)14-3-15-10(6)12/h2-4,7-9,11,16-17H,1H3,(H,21,22)(H2,12,14,15)(H2,18,19,20)/t4?,7-,8+,9+,11-,31?/m1/s1
• InChIKey: XYKVOLUTZXMXEO-UZOYFCMNSA-N
• XLogP: -0.70
• TPSA: 262.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.19
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate (CID 175675981) is [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is COP(=O)(O[C@H]1O[C@@H](C2C=Nc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

The InChIKey is XYKVOLUTZXMXEO-UZOYFCMNSA-N. The full InChI is InChI=1S/C11H17N4O13P3/c1-24-31(23,28-30(21,22)27-29(18,19)20)26-11-8(17)7(16)9(25-11)4-2-13-6-5(4)14-3-15-10(6)12/h2-4,7-9,11,16-17H,1H3,(H,21,22)(H2,12,14,15)(H2,18,19,20)/t4?,7-,8+,9+,11-,31?/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate?

[(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate has a molecular weight of 506.19 g/mol, XLogP of -0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 175675981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).