9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine

C18H30N6O5PS- — CID 166589377

About 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine

9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine (PubChem CID 166589377) has the molecular formula C18H30N6O5PS- and a molecular weight of 473.52 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
• PubChem CID: 166589377
• Molecular Formula: C18H30N6O5PS-
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.17
• IUPAC Name: 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
• SMILES: COC1[C@@H](OP([O-])(=S)C(C)(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)nc(N)nc21
• InChI: InChI=1S/C18H31N6O5PS/c1-9(2)27-7-10-12(29-30(25,31)18(3,4)5)13(26-6)16(28-10)24-8-21-11-14(19)22-17(20)23-15(11)24/h8-10,12-13,16H,7H2,1-6H3,(H,25,31)(H4,19,20,22,23)/p-1/t10-,12+,13?,16-,30?/m1/s1
• InChIKey: BUJNARSUULKEDW-ZUGGISSOSA-M
• XLogP: 1.18
• TPSA: 155.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine?

The IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine (CID 166589377) is 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine.

What is the SMILES notation for 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine?

The canonical SMILES for 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine is COC1[C@@H](OP([O-])(=S)C(C)(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(N)nc(N)nc21.

What is the InChIKey of 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine?

The InChIKey is BUJNARSUULKEDW-ZUGGISSOSA-M. The full InChI is InChI=1S/C18H31N6O5PS/c1-9(2)27-7-10-12(29-30(25,31)18(3,4)5)13(26-6)16(28-10)24-8-21-11-14(19)22-17(20)23-15(11)24/h8-10,12-13,16H,7H2,1-6H3,(H,25,31)(H4,19,20,22,23)/p-1/t10-,12+,13?,16-,30?/m1/s1.

What are the key properties of 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine?

9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine has a molecular weight of 473.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine is sourced from PubChem (CID 166589377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).