N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C24H38N7O7P — CID 172882969

About N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 172882969) has the molecular formula C24H38N7O7P and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 172882969
• Molecular Formula: C24H38N7O7P
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C24H38N7O7P/c1-13(2)21(33)28-24-27-20-17(22(34)29-24)26-12-30(20)23-19(35-7)18(16(11-32)37-23)38-39(36-10-8-9-25)31(14(3)4)15(5)6/h12-16,18-19,23,32H,8,10-11H2,1-7H3,(H2,27,28,29,33,34)/t16-,18-,19-,23-,39?/m1/s1
• InChIKey: XSAMELHSLVFJIY-QSOBSFBKSA-N
• XLogP: 2.28
• TPSA: 176.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 172882969) is N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is XSAMELHSLVFJIY-QSOBSFBKSA-N. The full InChI is InChI=1S/C24H38N7O7P/c1-13(2)21(33)28-24-27-20-17(22(34)29-24)26-12-30(20)23-19(35-7)18(16(11-32)37-23)38-39(36-10-8-9-25)31(14(3)4)15(5)6/h12-16,18-19,23,32H,8,10-11H2,1-7H3,(H2,27,28,29,33,34)/t16-,18-,19-,23-,39?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 567.58 g/mol, XLogP of 2.28, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 172882969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).