N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

C20H33N6O6P — CID 158198927

About N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 158198927) has the molecular formula C20H33N6O6P and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
• PubChem CID: 158198927
• Molecular Formula: C20H33N6O6P
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.23
• IUPAC Name: N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
• SMILES: [2H]OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)[C@@H](OC)C1OP(C)N(C(C)C)C(C)C
• InChI: InChI=1S/C20H33N6O6P/c1-10(2)26(11(3)4)33(7)32-15-13(8-27)31-19(16(15)30-6)25-9-21-14-17(25)23-20(22-12(5)28)24-18(14)29/h9-11,13,15-16,19,27H,8H2,1-7H3,(H2,22,23,24,28,29)/t13-,15?,16+,19-,33?/m1/s1/i27D
• InChIKey: SHZWFOPDSYXSFP-KNUVTQFYSA-N
• XLogP: 1.43
• TPSA: 143.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The IUPAC name of N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide (CID 158198927) is N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide.

What is the SMILES notation for N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The canonical SMILES for N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is [2H]OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)[C@@H](OC)C1OP(C)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

The InChIKey is SHZWFOPDSYXSFP-KNUVTQFYSA-N. The full InChI is InChI=1S/C20H33N6O6P/c1-10(2)26(11(3)4)33(7)32-15-13(8-27)31-19(16(15)30-6)25-9-21-14-17(25)23-20(22-12(5)28)24-18(14)29/h9-11,13,15-16,19,27H,8H2,1-7H3,(H2,22,23,24,28,29)/t13-,15?,16+,19-,33?/m1/s1/i27D.

What are the key properties of N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide?

N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 485.50 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 158198927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).