propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H37N6O9P — CID 154999074

About propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 154999074) has the molecular formula C30H37N6O9P and a molecular weight of 656.63 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 154999074
• Molecular Formula: C30H37N6O9P
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.24
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@@]1(C)OC(n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OCc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C30H37N6O9P/c1-18(2)43-28(39)19(3)35-46(40,45-21-13-9-6-10-14-21)42-16-30(4)24(41-15-20-11-7-5-8-12-20)23(37)27(44-30)36-17-32-22-25(36)33-29(31)34-26(22)38/h5-14,17-19,23-24,27,37H,15-16H2,1-4H3,(H,35,40)(H3,31,33,34,38)/t19?,23-,24+,27?,30-,46?/m1/s1
• InChIKey: VULVUGRSXNSPLU-GSZGXKNYSA-N
• XLogP: 3.07
• TPSA: 202.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 154999074) is propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@@]1(C)OC(n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OCc1ccccc1)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VULVUGRSXNSPLU-GSZGXKNYSA-N. The full InChI is InChI=1S/C30H37N6O9P/c1-18(2)43-28(39)19(3)35-46(40,45-21-13-9-6-10-14-21)42-16-30(4)24(41-15-20-11-7-5-8-12-20)23(37)27(44-30)36-17-32-22-25(36)33-29(31)34-26(22)38/h5-14,17-19,23-24,27,37H,15-16H2,1-4H3,(H,35,40)(H3,31,33,34,38)/t19?,23-,24+,27?,30-,46?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 656.63 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 154999074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).