S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C21H34ClN6O8PS — CID 173476378

About S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 173476378) has the molecular formula C21H34ClN6O8PS and a molecular weight of 597.03 g/mol. Its IUPAC name is S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 173476378
• Molecular Formula: C21H34ClN6O8PS
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.16
• IUPAC Name: S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1OC(n2cnc3c(Cl)nc(N)nc32)C(C)(O)C1O
• InChI: InChI=1S/C21H34ClN6O8PS/c1-11(2)27-37(33,34-6-7-38-18(31)20(3,4)9-29)35-8-12-14(30)21(5,32)17(36-12)28-10-24-13-15(22)25-19(23)26-16(13)28/h10-12,14,17,29-30,32H,6-9H2,1-5H3,(H,27,33)(H2,23,25,26)/t12-,14?,17?,21?,37?/m1/s1
• InChIKey: VFPZNWQECIMMFK-USTHOJEHSA-N
• XLogP: 1.49
• TPSA: 204.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 173476378) is S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1OC(n2cnc3c(Cl)nc(N)nc32)C(C)(O)C1O.

What is the InChIKey of S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is VFPZNWQECIMMFK-USTHOJEHSA-N. The full InChI is InChI=1S/C21H34ClN6O8PS/c1-11(2)27-37(33,34-6-7-38-18(31)20(3,4)9-29)35-8-12-14(30)21(5,32)17(36-12)28-10-24-13-15(22)25-19(23)26-16(13)28/h10-12,14,17,29-30,32H,6-9H2,1-5H3,(H,27,33)(H2,23,25,26)/t12-,14?,17?,21?,37?/m1/s1.

What are the key properties of S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 597.03 g/mol, XLogP of 1.49, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 173476378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).