[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C22H32N10O13P2 — CID 71814177

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 71814177) has the molecular formula C22H32N10O13P2 and a molecular weight of 706.50 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 71814177
• Molecular Formula: C22H32N10O13P2
• Molecular Weight: 706.50 g/mol
• Exact Mass: 706.16
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H32N10O13P2/c1-9(23)20(34)30-15-17(33)12(44-21(15)32-8-28-16-18(25)26-7-27-19(16)32)6-42-47(39,40)45-10-4-14(31-3-2-13(24)29-22(31)35)43-11(10)5-41-46(36,37)38/h2-3,7-12,14-15,17,21,33H,4-6,23H2,1H3,(H,30,34)(H,39,40)(H2,24,29,35)(H2,25,26,27)(H2,36,37,38)/t9-,10-,11+,12+,14+,15+,17+,21+/m0/s1
• InChIKey: SNXYGEBMVIUGEN-OQHIITGWSA-N
• XLogP: -2.76
• TPSA: 346.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.50
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 71814177) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is SNXYGEBMVIUGEN-OQHIITGWSA-N. The full InChI is InChI=1S/C22H32N10O13P2/c1-9(23)20(34)30-15-17(33)12(44-21(15)32-8-28-16-18(25)26-7-27-19(16)32)6-42-47(39,40)45-10-4-14(31-3-2-13(24)29-22(31)35)43-11(10)5-41-46(36,37)38/h2-3,7-12,14-15,17,21,33H,4-6,23H2,1H3,(H,30,34)(H,39,40)(H2,24,29,35)(H2,25,26,27)(H2,36,37,38)/t9-,10-,11+,12+,14+,15+,17+,21+/m0/s1.

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

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 706.50 g/mol, XLogP of -2.76, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 71814177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).