4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C9H12N3O12P3-2 — CID 164686567

About 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 164686567) has the molecular formula C9H12N3O12P3-2 and a molecular weight of 447.13 g/mol. Its IUPAC name is 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 164686567
• Molecular Formula: C9H12N3O12P3-2
• Molecular Weight: 447.13 g/mol
• Exact Mass: 446.96
• IUPAC Name: 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn(C2CC(O)C(COP3(=O)OP(=O)([O-])OP(=O)([O-])O3)O2)c(=O)n1
• InChI: InChI=1S/C9H14N3O12P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-27(19)23-25(15,16)22-26(17,18)24-27/h1-2,5-6,8,13H,3-4H2,(H,15,16)(H,17,18)(H2,10,11,14)/p-2
• InChIKey: XSPGHJOEPNYIGF-UHFFFAOYSA-L
• XLogP: -1.40
• TPSA: 224.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.13
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 164686567) is 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2CC(O)C(COP3(=O)OP(=O)([O-])OP(=O)([O-])O3)O2)c(=O)n1.

What is the InChIKey of 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is XSPGHJOEPNYIGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14N3O12P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-27(19)23-25(15,16)22-26(17,18)24-27/h1-2,5-6,8,13H,3-4H2,(H,15,16)(H,17,18)(H2,10,11,14)/p-2.

What are the key properties of 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 447.13 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-[(4,6-dioxido-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 164686567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).