N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C26H30N5O11PS — CID 101256111

About N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 101256111) has the molecular formula C26H30N5O11PS and a molecular weight of 651.59 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 101256111
• Molecular Formula: C26H30N5O11PS
• Molecular Weight: 651.59 g/mol
• Exact Mass: 651.14
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H30N5O11PS/c1-14-11-31(26(37)29-23(14)34)21-9-16(33)19(41-21)13-39-43(38,44)42-17-10-22(40-18(17)12-32)30-8-7-20(28-25(30)36)27-24(35)15-5-3-2-4-6-15/h2-8,11,16-19,21-22,32-33H,9-10,12-13H2,1H3,(H,38,44)(H,29,34,37)(H,27,28,35,36)/t16-,17-,18+,19+,21+,22+,43?/m0/s1
• InChIKey: JDMBGWBTUVKJOR-OMEBFJCVSA-N
• XLogP: -0.10
• TPSA: 216.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.59
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 101256111) is N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is JDMBGWBTUVKJOR-OMEBFJCVSA-N. The full InChI is InChI=1S/C26H30N5O11PS/c1-14-11-31(26(37)29-23(14)34)21-9-16(33)19(41-21)13-39-43(38,44)42-17-10-22(40-18(17)12-32)30-8-7-20(28-25(30)36)27-24(35)15-5-3-2-4-6-15/h2-8,11,16-19,21-22,32-33H,9-10,12-13H2,1H3,(H,38,44)(H,29,34,37)(H,27,28,35,36)/t16-,17-,18+,19+,21+,22+,43?/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 651.59 g/mol, XLogP of -0.10, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 101256111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).