(2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C12H20N7O7P — CID 87733568

About (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 87733568) has the molecular formula C12H20N7O7P and a molecular weight of 405.31 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• PubChem CID: 87733568
• Molecular Formula: C12H20N7O7P
• Molecular Weight: 405.31 g/mol
• Exact Mass: 405.12
• IUPAC Name: (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• SMILES: CCOP(N)(=O)ONC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H20N7O7P/c1-2-24-27(14,23)26-18-11(22)8-6(20)7(21)12(25-8)19-4-17-5-9(13)15-3-16-10(5)19/h3-4,6-8,11-12,18,20-22H,2H2,1H3,(H2,14,23)(H2,13,15,16)/t6-,7+,8-,11?,12+,27?/m0/s1
• InChIKey: QMSYFGQBDQMNAX-WGVTWYIUSA-N
• XLogP: -2.03
• TPSA: 213.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	405.31
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 87733568) is (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is CCOP(N)(=O)ONC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The InChIKey is QMSYFGQBDQMNAX-WGVTWYIUSA-N. The full InChI is InChI=1S/C12H20N7O7P/c1-2-24-27(14,23)26-18-11(22)8-6(20)7(21)12(25-8)19-4-17-5-9(13)15-3-16-10(5)19/h3-4,6-8,11-12,18,20-22H,2H2,1H3,(H2,14,23)(H2,13,15,16)/t6-,7+,8-,11?,12+,27?/m0/s1.

What are the key properties of (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

(2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 405.31 g/mol, XLogP of -2.03, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 87733568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).