benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate

C31H44N5O11P — CID 89433202

About benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate

benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 89433202) has the molecular formula C31H44N5O11P and a molecular weight of 693.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 89433202
• Molecular Formula: C31H44N5O11P
• Molecular Weight: 693.69 g/mol
• Exact Mass: 693.28
• IUPAC Name: benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OCc2ccccc2)OCC(=O)OC(C)C)C(O)[C@]1(C)O
• InChI: InChI=1S/C31H44N5O11P/c1-18(2)13-22(29(39)43-14-21-11-9-8-10-12-21)35-48(41,45-16-24(37)46-19(3)4)44-15-23-26(38)31(6,40)30(47-23)36-17-32-25-27(36)33-20(5)34-28(25)42-7/h8-12,17-19,22-23,26,30,38,40H,13-16H2,1-7H3,(H,35,41)/t22-,23+,26?,30+,31-,48?/m0/s1
• InChIKey: RWYUHYDBEDJKIE-BPWDHNPYSA-N
• XLogP: 2.99
• TPSA: 202.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate (CID 89433202) is benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate is COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OCc2ccccc2)OCC(=O)OC(C)C)C(O)[C@]1(C)O.

What is the InChIKey of benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate?

The InChIKey is RWYUHYDBEDJKIE-BPWDHNPYSA-N. The full InChI is InChI=1S/C31H44N5O11P/c1-18(2)13-22(29(39)43-14-21-11-9-8-10-12-21)35-48(41,45-16-24(37)46-19(3)4)44-15-23-26(38)31(6,40)30(47-23)36-17-32-25-27(36)33-20(5)34-28(25)42-7/h8-12,17-19,22-23,26,30,38,40H,13-16H2,1-7H3,(H,35,41)/t22-,23+,26?,30+,31-,48?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 693.69 g/mol, XLogP of 2.99, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 89433202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).