(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid

C25H42N7O8PS2 — CID 88920663

About (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid

(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid (PubChem CID 88920663) has the molecular formula C25H42N7O8PS2 and a molecular weight of 663.76 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid
• PubChem CID: 88920663
• Molecular Formula: C25H42N7O8PS2
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.23
• IUPAC Name: (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid
• SMILES: CC[C@H](NP(=O)(N[C@@](CC)(CC(C)(C)C)C(=O)S)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)S
• InChI: InChI=1S/C25H42N7O8PS2/c1-8-13(19(34)42)30-41(37,31-25(9-2,21(35)43)11-23(3,4)5)39-10-14-16(33)24(6,36)20(40-14)32-12-27-15-17(32)28-22(26)29-18(15)38-7/h12-14,16,20,33,36H,8-11H2,1-7H3,(H,34,42)(H,35,43)(H2,26,28,29)(H2,30,31,37)/t13-,14+,16+,20+,24+,25-,41?/m0/s1
• InChIKey: GQNVJAMTYMUOHK-RIWDBQOGSA-N
• XLogP: 2.01
• TPSA: 213.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid?

The IUPAC name of (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid (CID 88920663) is (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid.

What is the SMILES notation for (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid?

The canonical SMILES for (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid is CC[C@H](NP(=O)(N[C@@](CC)(CC(C)(C)C)C(=O)S)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)S.

What is the InChIKey of (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid?

The InChIKey is GQNVJAMTYMUOHK-RIWDBQOGSA-N. The full InChI is InChI=1S/C25H42N7O8PS2/c1-8-13(19(34)42)30-41(37,31-25(9-2,21(35)43)11-23(3,4)5)39-10-14-16(33)24(6,36)20(40-14)32-12-27-15-17(32)28-22(26)29-18(15)38-7/h12-14,16,20,33,36H,8-11H2,1-7H3,(H,34,42)(H,35,43)(H2,26,28,29)(H2,30,31,37)/t13-,14+,16+,20+,24+,25-,41?/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid?

(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid has a molecular weight of 663.76 g/mol, XLogP of 2.01, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-sulfanylbutan-2-yl]amino]phosphoryl]amino]-2-ethyl-4,4-dimethylpentanethioic S-acid is sourced from PubChem (CID 88920663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).