[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate

C29H39N10O19P3 — CID 57365131

About [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 57365131) has the molecular formula C29H39N10O19P3 and a molecular weight of 924.60 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 57365131
• Molecular Formula: C29H39N10O19P3
• Molecular Weight: 924.60 g/mol
• Exact Mass: 924.16
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn(C2CC(O)C(C(OP(=O)(O)O)C3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H39N10O19P3/c1-12-7-38(29(43)36-27(12)41)20-5-14(40)24(56-20)23(58-60(47,48)49)13-4-19(39-11-34-22-25(31)32-10-33-26(22)39)54-16(13)8-53-61(50,51)57-15-6-21(37-3-2-18(30)35-28(37)42)55-17(15)9-52-59(44,45)46/h2-3,7,10-11,13-17,19-21,23-24,40H,4-6,8-9H2,1H3,(H,50,51)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)(H2,47,48,49)
• InChIKey: FSEBEFBBKWDODP-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 422.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.60
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate (CID 57365131) is [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate is Cc1cn(C2CC(O)C(C(OP(=O)(O)O)C3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC3CC(n4ccc(N)nc4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.

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

The InChIKey is FSEBEFBBKWDODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N10O19P3/c1-12-7-38(29(43)36-27(12)41)20-5-14(40)24(56-20)23(58-60(47,48)49)13-4-19(39-11-34-22-25(31)32-10-33-26(22)39)54-16(13)8-53-61(50,51)57-15-6-21(37-3-2-18(30)35-28(37)42)55-17(15)9-52-59(44,45)46/h2-3,7,10-11,13-17,19-21,23-24,40H,4-6,8-9H2,1H3,(H,50,51)(H2,30,35,42)(H2,31,32,33)(H,36,41,43)(H2,44,45,46)(H2,47,48,49).

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

[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 924.60 g/mol, XLogP of -1.96, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 57365131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).