(3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one

C25H34N9O7P — CID 161303803

About (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one

(3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one (PubChem CID 161303803) has the molecular formula C25H34N9O7P and a molecular weight of 603.58 g/mol. Its IUPAC name is (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one
• PubChem CID: 161303803
• Molecular Formula: C25H34N9O7P
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.23
• IUPAC Name: (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)OC(C)c2ccccc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
• InChI: InChI=1S/C25H34N9O7P/c1-6-38-22-19-21(29-24(26)30-22)34(13-28-19)23-25(5,32-33-27)20(36)18(40-23)12-39-42(37,31-14(2)15(3)35)41-16(4)17-10-8-7-9-11-17/h7-11,13-14,16,18,20,23,36H,6,12H2,1-5H3,(H,31,37)(H2,26,29,30)/t14-,16?,18+,20+,23+,25+,42?/m0/s1
• InChIKey: VHYXRNMWGDJXAT-GUYAERNVSA-N
• XLogP: 3.60
• TPSA: 221.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one?

The IUPAC name of (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one (CID 161303803) is (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one.

What is the SMILES notation for (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one?

The canonical SMILES for (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)OC(C)c2ccccc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-].

What is the InChIKey of (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one?

The InChIKey is VHYXRNMWGDJXAT-GUYAERNVSA-N. The full InChI is InChI=1S/C25H34N9O7P/c1-6-38-22-19-21(29-24(26)30-22)34(13-28-19)23-25(5,32-33-27)20(36)18(40-23)12-39-42(37,31-14(2)15(3)35)41-16(4)17-10-8-7-9-11-17/h7-11,13-14,16,18,20,23,36H,6,12H2,1-5H3,(H,31,37)(H2,26,29,30)/t14-,16?,18+,20+,23+,25+,42?/m0/s1.

What are the key properties of (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one?

(3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one has a molecular weight of 603.58 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]butan-2-one is sourced from PubChem (CID 161303803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).