[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)

C26H44N7O6PS — CID 52937796

About [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) (PubChem CID 52937796) has the molecular formula C26H44N7O6PS and a molecular weight of 613.72 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine).

Molecular Properties

• Compound Name: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)
• PubChem CID: 52937796
• Molecular Formula: C26H44N7O6PS
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.28
• IUPAC Name: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)
• SMILES: C1CCC2=NCCCN2CC1.C1CCC2=NCCCN2CC1.Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/2C9H16N2.C8H12N3O6PS/c2*1-2-5-9-10-6-4-8-11(9)7-3-1;9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h2*1-8H2;1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t;;6-,7+/m..0/s1
• InChIKey: FVYCEUWVQPGSSR-XIUWGNCSSA-N
• XLogP: 2.85
• TPSA: 168.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) (CID 52937796) is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine).

What is the SMILES notation for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The canonical SMILES for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) is C1CCC2=NCCCN2CC1.C1CCC2=NCCCN2CC1.Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The InChIKey is FVYCEUWVQPGSSR-XIUWGNCSSA-N. The full InChI is InChI=1S/2C9H16N2.C8H12N3O6PS/c2*1-2-5-9-10-6-4-8-11(9)7-3-1;9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h2*1-8H2;1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t;;6-,7+/m..0/s1.

What are the key properties of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) has a molecular weight of 613.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) is sourced from PubChem (CID 52937796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).