N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C17H22N5O7PS — CID 175890592

About N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 175890592) has the molecular formula C17H22N5O7PS and a molecular weight of 472.44 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 175890592
• Molecular Formula: C17H22N5O7PS
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.10
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: [2H][C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H]1OCCOC#P=S
• InChI: InChI=1S/C17H22N5O7PS/c1-8(2)14(25)20-17-19-13-10(15(26)21-17)18-6-22(13)16-12(11(24)9(5-23)29-16)28-4-3-27-7-30-31/h6,8-9,11-12,16,23-24H,3-5H2,1-2H3,(H2,19,20,21,25,26)/t9-,11-,12-,16-/m1/s1/i11D
• InChIKey: VOSJUTOMLYKBBM-CNBDOLGKSA-N
• XLogP: -0.31
• TPSA: 160.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 175890592) is N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [2H][C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H]1OCCOC#P=S.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is VOSJUTOMLYKBBM-CNBDOLGKSA-N. The full InChI is InChI=1S/C17H22N5O7PS/c1-8(2)14(25)20-17-19-13-10(15(26)21-17)18-6-22(13)16-12(11(24)9(5-23)29-16)28-4-3-27-7-30-31/h6,8-9,11-12,16,23-24H,3-5H2,1-2H3,(H2,19,20,21,25,26)/t9-,11-,12-,16-/m1/s1/i11D.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 472.44 g/mol, XLogP of -0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 175890592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).