(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide

C18H28N7O8P — CID 24949232

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 24949232) has the molecular formula C18H28N7O8P and a molecular weight of 501.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 24949232
• Molecular Formula: C18H28N7O8P
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.17
• IUPAC Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCOP(=O)(CNC(=O)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OCC
• InChI: InChI=1S/C18H28N7O8P/c1-3-31-34(30,32-4-2)9-24-10(26)5-6-20-17(29)14-12(27)13(28)18(33-14)25-8-23-11-15(19)21-7-22-16(11)25/h7-8,12-14,18,27-28H,3-6,9H2,1-2H3,(H,20,29)(H,24,26)(H2,19,21,22)/t12-,13+,14-,18+/m0/s1
• InChIKey: VDWAZYKFEXMRMW-MOROJQBDSA-N
• XLogP: -1.13
• TPSA: 213.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 24949232) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(CNC(=O)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OCC.

What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is VDWAZYKFEXMRMW-MOROJQBDSA-N. The full InChI is InChI=1S/C18H28N7O8P/c1-3-31-34(30,32-4-2)9-24-10(26)5-6-20-17(29)14-12(27)13(28)18(33-14)25-8-23-11-15(19)21-7-22-16(11)25/h7-8,12-14,18,27-28H,3-6,9H2,1-2H3,(H,20,29)(H,24,26)(H2,19,21,22)/t12-,13+,14-,18+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 501.44 g/mol, XLogP of -1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 24949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).