(3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid

C14H21N4O11P — CID 67202306

About (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid (PubChem CID 67202306) has the molecular formula C14H21N4O11P and a molecular weight of 452.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
• PubChem CID: 67202306
• Molecular Formula: C14H21N4O11P
• Molecular Weight: 452.31 g/mol
• Exact Mass: 452.09
• IUPAC Name: (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
• SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N4O11P/c1-5-3-18(14(25)16-11(5)23)13-10(22)9(21)7(29-13)4-28-30(26,27)17-12(24)6(15)2-8(19)20/h3,6-7,9-10,13,21-22H,2,4,15H2,1H3,(H,19,20)(H,16,23,25)(H2,17,24,26,27)/t6-,7+,9+,10+,13+/m0/s1
• InChIKey: AZSNFJSMIGHESH-WFMPWKQPSA-N
• XLogP: -3.50
• TPSA: 243.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.31
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid (CID 67202306) is (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid is Cc1cn([C@@H]2O[C@H](COP(=O)(O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

The InChIKey is AZSNFJSMIGHESH-WFMPWKQPSA-N. The full InChI is InChI=1S/C14H21N4O11P/c1-5-3-18(14(25)16-11(5)23)13-10(22)9(21)7(29-13)4-28-30(26,27)17-12(24)6(15)2-8(19)20/h3,6-7,9-10,13,21-22H,2,4,15H2,1H3,(H,19,20)(H,16,23,25)(H2,17,24,26,27)/t6-,7+,9+,10+,13+/m0/s1.

What are the key properties of (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid has a molecular weight of 452.31 g/mol, XLogP of -3.50, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).