[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium

C19H22N5O13P3S — CID 102348816

About [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium

[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium (PubChem CID 102348816) has the molecular formula C19H22N5O13P3S and a molecular weight of 653.40 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
• PubChem CID: 102348816
• Molecular Formula: C19H22N5O13P3S
• Molecular Weight: 653.40 g/mol
• Exact Mass: 653.01
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
• SMILES: CC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[P+](O)([S-])OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C19H22N5O13P3S/c1-11(25)34-13-7-15(35-14(13)8-33-40(32,41)37-39(30,31)36-38(27,28)29)24-10-22-16-17(20-9-21-18(16)24)23-19(26)12-5-3-2-4-6-12/h2-6,9-10,13-15H,7-8H2,1H3,(H,30,31)(H,32,41)(H2,27,28,29)(H,20,21,23,26)/t13-,14+,15+,40?/m0/s1
• InChIKey: ICCGJXYTQLSZEJ-GJVYREFNSA-N
• XLogP: 1.76
• TPSA: 250.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.40
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium?

The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium (CID 102348816) is [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium.

What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium?

The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium is CC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[P+](O)([S-])OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium?

The InChIKey is ICCGJXYTQLSZEJ-GJVYREFNSA-N. The full InChI is InChI=1S/C19H22N5O13P3S/c1-11(25)34-13-7-15(35-14(13)8-33-40(32,41)37-39(30,31)36-38(27,28)29)24-10-22-16-17(20-9-21-18(16)24)23-19(26)12-5-3-2-4-6-12/h2-6,9-10,13-15H,7-8H2,1H3,(H,30,31)(H,32,41)(H2,27,28,29)(H,20,21,23,26)/t13-,14+,15+,40?/m0/s1.

What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium?

[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium has a molecular weight of 653.40 g/mol, XLogP of 1.76, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium is sourced from PubChem (CID 102348816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).