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

C30H43N6O11P — CID 71515708

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 71515708) has the molecular formula C30H43N6O11P and a molecular weight of 694.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 71515708
• Molecular Formula: C30H43N6O11P
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.27
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OCc2ccccc2)OCC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C30H43N6O11P/c1-17(2)12-20(27(39)43-13-19-10-8-7-9-11-19)35-48(41,45-15-22(37)46-18(3)4)44-14-21-24(38)30(5,40)28(47-21)36-16-32-23-25(36)33-29(31)34-26(23)42-6/h7-11,16-18,20-21,24,28,38,40H,12-15H2,1-6H3,(H,35,41)(H2,31,33,34)/t20-,21+,24+,28+,30+,48?/m0/s1
• InChIKey: WABPYNRUNSEJNJ-DYIMYLBQSA-N
• XLogP: 2.27
• TPSA: 228.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate (CID 71515708) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-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,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate?

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

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

The InChIKey is WABPYNRUNSEJNJ-DYIMYLBQSA-N. The full InChI is InChI=1S/C30H43N6O11P/c1-17(2)12-20(27(39)43-13-19-10-8-7-9-11-19)35-48(41,45-15-22(37)46-18(3)4)44-14-21-24(38)30(5,40)28(47-21)36-16-32-23-25(36)33-29(31)34-26(23)42-6/h7-11,16-18,20-21,24,28,38,40H,12-15H2,1-6H3,(H,35,41)(H2,31,33,34)/t20-,21+,24+,28+,30+,48?/m0/s1.

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 694.68 g/mol, XLogP of 2.27, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 71515708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).