1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

C23H30N4O13P- — CID 101468303

About 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 101468303) has the molecular formula C23H30N4O13P- and a molecular weight of 601.48 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• PubChem CID: 101468303
• Molecular Formula: C23H30N4O13P-
• Molecular Weight: 601.48 g/mol
• Exact Mass: 601.16
• IUPAC Name: 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)O[C@@H]3C(C)C4[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@]3(CO)[C@H]4O)[C@@H](CO)O2)c(=O)nc1[O-]
• InChI: InChI=1S/C23H31N4O13P/c1-9-5-26(21(33)24-18(9)31)14-4-12(13(7-28)37-14)39-41(35,36)40-17-11(3)15-16(30)23(17,8-29)38-20(15)27-6-10(2)19(32)25-22(27)34/h5-6,11-17,20,28-30H,4,7-8H2,1-3H3,(H,35,36)(H,24,31,33)(H,25,32,34)/p-1/t11?,12-,13+,14+,15?,16-,17+,20+,23+/m0/s1
• InChIKey: HZNVMDAWNXRWSI-KHZFIIICSA-M
• XLogP: -2.48
• TPSA: 247.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	5
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 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The IUPAC name of 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 101468303) is 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The canonical SMILES for 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is Cc1cn([C@H]2C[C@H](OP(=O)(O)O[C@@H]3C(C)C4[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@]3(CO)[C@H]4O)[C@@H](CO)O2)c(=O)nc1[O-].

What is the InChIKey of 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The InChIKey is HZNVMDAWNXRWSI-KHZFIIICSA-M. The full InChI is InChI=1S/C23H31N4O13P/c1-9-5-26(21(33)24-18(9)31)14-4-12(13(7-28)37-14)39-41(35,36)40-17-11(3)15-16(30)23(17,8-29)38-20(15)27-6-10(2)19(32)25-22(27)34/h5-6,11-17,20,28-30H,4,7-8H2,1-3H3,(H,35,36)(H,24,31,33)(H,25,32,34)/p-1/t11?,12-,13+,14+,15?,16-,17+,20+,23+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 601.48 g/mol, XLogP of -2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[hydroxy-[[(1R,3R,5S,6R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 101468303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).