[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol

C20H32N8O11P2 — CID 176553645

About [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol (PubChem CID 176553645) has the molecular formula C20H32N8O11P2 and a molecular weight of 622.47 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol
• PubChem CID: 176553645
• Molecular Formula: C20H32N8O11P2
• Molecular Weight: 622.47 g/mol
• Exact Mass: 622.17
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol
• SMILES: CO.Nc1ccn(C2CCC(COP(O)O)O2)c(=O)n1.Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1
• InChI: InChI=1S/C10H14N5O5P.C9H14N3O5P.CH4O/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18;10-7-3-4-12(9(13)11-7)8-2-1-6(17-8)5-16-18(14)15;1-2/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18);3-4,6,8,14-15H,1-2,5H2,(H2,10,11,13);2H,1H3
• InChIKey: UBZSBAKWGKRHMU-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 285.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol (CID 176553645) is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol is CO.Nc1ccn(C2CCC(COP(O)O)O2)c(=O)n1.Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol?

The InChIKey is UBZSBAKWGKRHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O5P.C9H14N3O5P.CH4O/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18;10-7-3-4-12(9(13)11-7)8-2-1-6(17-8)5-16-18(14)15;1-2/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18);3-4,6,8,14-15H,1-2,5H2,(H2,10,11,13);2H,1H3.

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol?

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol has a molecular weight of 622.47 g/mol, XLogP of -0.46, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol is sourced from PubChem (CID 176553645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).