[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C18H22Cl2N9O10P — CID 137146271

About [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137146271) has the molecular formula C18H22Cl2N9O10P and a molecular weight of 626.31 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137146271
• Molecular Formula: C18H22Cl2N9O10P
• Molecular Weight: 626.31 g/mol
• Exact Mass: 625.06
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncn(C2OC(COP(=O)(O)OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3Cl)C(O)C2Cl)c(=O)n1
• InChI: InChI=1S/C18H22Cl2N9O10P/c19-7-10(31)6(38-14(7)29-4-24-16(21)27-18(29)33)2-36-40(34,35)39-11-5(1-30)37-15(8(11)20)28-3-23-9-12(28)25-17(22)26-13(9)32/h3-8,10-11,14-15,30-31H,1-2H2,(H,34,35)(H2,21,27,33)(H3,22,25,26,32)
• InChIKey: IQTDCKMQBVPRSB-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 278.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.31
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137146271) is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncn(C2OC(COP(=O)(O)OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3Cl)C(O)C2Cl)c(=O)n1.

What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is IQTDCKMQBVPRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N9O10P/c19-7-10(31)6(38-14(7)29-4-24-16(21)27-18(29)33)2-36-40(34,35)39-11-5(1-30)37-15(8(11)20)28-3-23-9-12(28)25-17(22)26-13(9)32/h3-8,10-11,14-15,30-31H,1-2H2,(H,34,35)(H2,21,27,33)(H3,22,25,26,32).

What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 626.31 g/mol, XLogP of -2.20, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-yl] [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137146271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).