[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

C23H29N6O9PS2 — CID 10794040

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10794040) has the molecular formula C23H29N6O9PS2 and a molecular weight of 628.63 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 10794040
• Molecular Formula: C23H29N6O9PS2
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.12
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H29N6O9PS2/c1-41-8-7-14(28-23(33)35-9-13-5-3-2-4-6-13)22(32)38-39(34,40)36-10-15-17(30)18(31)21(37-15)29-12-27-16-19(24)25-11-26-20(16)29/h2-6,11-12,14-15,17-18,21,30-31H,7-10H2,1H3,(H,28,33)(H,34,40)(H2,24,25,26)/t14-,15+,17+,18+,21+,39?/m0/s1
• InChIKey: NSFMHGMSODQJFZ-ZWIWCGPYSA-N
• XLogP: 0.85
• TPSA: 213.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	0.85
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 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (CID 10794040) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is NSFMHGMSODQJFZ-ZWIWCGPYSA-N. The full InChI is InChI=1S/C23H29N6O9PS2/c1-41-8-7-14(28-23(33)35-9-13-5-3-2-4-6-13)22(32)38-39(34,40)36-10-15-17(30)18(31)21(37-15)29-12-27-16-19(24)25-11-26-20(16)29/h2-6,11-12,14-15,17-18,21,30-31H,7-10H2,1H3,(H,28,33)(H,34,40)(H2,24,25,26)/t14-,15+,17+,18+,21+,39?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 628.63 g/mol, XLogP of 0.85, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10794040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).