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

C19H25N8O10P — CID 137159090

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

[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 137159090) has the molecular formula C19H25N8O10P and a molecular weight of 556.43 g/mol. Its IUPAC name is [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 137159090
• Molecular Formula: C19H25N8O10P
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.14
• IUPAC Name: [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3O)[C@H](CO)O2)c(=O)n1
• InChI: InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13+,14+/m1/s1
• InChIKey: OBCJQWSXSLYWHI-IJJRAJKASA-N
• XLogP: -2.03
• TPSA: 265.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 137159090) is [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ccn([C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@H]3O)[C@H](CO)O2)c(=O)n1.

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

The InChIKey is OBCJQWSXSLYWHI-IJJRAJKASA-N. The full InChI is InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13+,14+/m1/s1.

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

[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 556.43 g/mol, XLogP of -2.03, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 137159090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).