[(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C24H32N2O17P2S — CID 11592962

About [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 11592962) has the molecular formula C24H32N2O17P2S and a molecular weight of 714.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 11592962
• Molecular Formula: C24H32N2O17P2S
• Molecular Weight: 714.53 g/mol
• Exact Mass: 714.09
• IUPAC Name: [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CC(=O)c1ccc(CSC[C@H]2OC(OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C24H32N2O17P2S/c1-11(27)13-4-2-12(3-5-13)9-46-10-15-18(30)19(31)21(33)23(41-15)42-45(37,38)43-44(35,36)39-8-14-17(29)20(32)22(40-14)26-7-6-16(28)25-24(26)34/h2-7,14-15,17-23,29-33H,8-10H2,1H3,(H,35,36)(H,37,38)(H,25,28,34)/t14-,15-,17-,18+,19+,20-,21-,22-,23?/m1/s1
• InChIKey: TZSSUGPKDUNUQK-SQNJDVMASA-N
• XLogP: -1.65
• TPSA: 293.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.53
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 11592962) is [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CC(=O)c1ccc(CSC[C@H]2OC(OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is TZSSUGPKDUNUQK-SQNJDVMASA-N. The full InChI is InChI=1S/C24H32N2O17P2S/c1-11(27)13-4-2-12(3-5-13)9-46-10-15-18(30)19(31)21(33)23(41-15)42-45(37,38)43-44(35,36)39-8-14-17(29)20(32)22(40-14)26-7-6-16(28)25-24(26)34/h2-7,14-15,17-23,29-33H,8-10H2,1H3,(H,35,36)(H,37,38)(H,25,28,34)/t14-,15-,17-,18+,19+,20-,21-,22-,23?/m1/s1.

What are the key properties of [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 714.53 g/mol, XLogP of -1.65, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-6-[(4-acetylphenyl)methylsulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 11592962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).