2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid

C12H17N6O8P — CID 101046655

About 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid

2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid (PubChem CID 101046655) has the molecular formula C12H17N6O8P and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid
• PubChem CID: 101046655
• Molecular Formula: C12H17N6O8P
• Molecular Weight: 404.28 g/mol
• Exact Mass: 404.08
• IUPAC Name: 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCC(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1
• InChIKey: OFENVOUOJQRLCP-JJNLEZRASA-N
• XLogP: -2.18
• TPSA: 215.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.28
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid?

The IUPAC name of 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid (CID 101046655) is 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid.

What is the SMILES notation for 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid?

The canonical SMILES for 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCC(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid?

The InChIKey is OFENVOUOJQRLCP-JJNLEZRASA-N. The full InChI is InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1.

What are the key properties of 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid?

2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid has a molecular weight of 404.28 g/mol, XLogP of -2.18, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid is sourced from PubChem (CID 101046655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).