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

C24H32N9O7P — CID 118438306

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

(3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one (PubChem CID 118438306) has the molecular formula C24H32N9O7P and a molecular weight of 589.55 g/mol. Its IUPAC name is (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one
• PubChem CID: 118438306
• Molecular Formula: C24H32N9O7P
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.22
• IUPAC Name: (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)O[C@@H](C)c2ccccc2)[C@@H](O)C1(C)N=[N+]=[N-]
• InChI: InChI=1S/C24H32N9O7P/c1-13(14(2)34)30-41(36,40-15(3)16-9-7-6-8-10-16)38-11-17-19(35)24(4,31-32-26)22(39-17)33-12-27-18-20(33)28-23(25)29-21(18)37-5/h6-10,12-13,15,17,19,22,35H,11H2,1-5H3,(H,30,36)(H2,25,28,29)/t13-,15-,17+,19+,22+,24?,41?/m0/s1
• InChIKey: YVTDCSBKKPWIEB-QOHNXUCKSA-N
• XLogP: 3.21
• TPSA: 221.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	3.21
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,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one?

The IUPAC name of (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one (CID 118438306) is (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one.

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

The canonical SMILES for (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(C)=O)O[C@@H](C)c2ccccc2)[C@@H](O)C1(C)N=[N+]=[N-].

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

The InChIKey is YVTDCSBKKPWIEB-QOHNXUCKSA-N. The full InChI is InChI=1S/C24H32N9O7P/c1-13(14(2)34)30-41(36,40-15(3)16-9-7-6-8-10-16)38-11-17-19(35)24(4,31-32-26)22(39-17)33-12-27-18-20(33)28-23(25)29-21(18)37-5/h6-10,12-13,15,17,19,22,35H,11H2,1-5H3,(H,30,36)(H2,25,28,29)/t13-,15-,17+,19+,22+,24?,41?/m0/s1.

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

(3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one has a molecular weight of 589.55 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylethoxy]phosphoryl]amino]butan-2-one is sourced from PubChem (CID 118438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).