propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C56H80N14O16P2 — CID 158407528

About propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 158407528) has the molecular formula C56H80N14O16P2 and a molecular weight of 1267.29 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 158407528
• Molecular Formula: C56H80N14O16P2
• Molecular Weight: 1267.29 g/mol
• Exact Mass: 1266.54
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](C)C(=O)OC(C)C.CCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](Cc1ccccc1)C(=O)OCCC
• InChI: InChI=1S/C34H44N7O8P.C22H36N7O8P/c1-3-15-46-32(43)26(17-23-11-7-5-8-12-23)39-50(45,40-27(33(44)47-16-4-2)18-24-13-9-6-10-14-24)22-49-25-19-28(48-20-25)41-21-36-29-30(41)37-34(35)38-31(29)42;1-11(2)36-20(31)13(5)27-38(33,28-14(6)21(32)37-12(3)4)10-35-15-7-16(34-8-15)29-9-24-17-18(29)25-22(23)26-19(17)30/h5-14,21,25-28H,3-4,15-20,22H2,1-2H3,(H2,39,40,45)(H3,35,37,38,42);9,11-16H,7-8,10H2,1-6H3,(H2,27,28,33)(H3,23,25,26,30)/t25-,26+,27+,28-;13-,14-,15+,16+/m10/s1
• InChIKey: GYWSDECQJCLWOJ-HYLXOFSYSA-N
• XLogP: 4.48
• TPSA: 403.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.29
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 158407528) is propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](C)C(=O)OC(C)C.CCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CO[C@H]1CO[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C1)N[C@@H](Cc1ccccc1)C(=O)OCCC.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is GYWSDECQJCLWOJ-HYLXOFSYSA-N. The full InChI is InChI=1S/C34H44N7O8P.C22H36N7O8P/c1-3-15-46-32(43)26(17-23-11-7-5-8-12-23)39-50(45,40-27(33(44)47-16-4-2)18-24-13-9-6-10-14-24)22-49-25-19-28(48-20-25)41-21-36-29-30(41)37-34(35)38-31(29)42;1-11(2)36-20(31)13(5)27-38(33,28-14(6)21(32)37-12(3)4)10-35-15-7-16(34-8-15)29-9-24-17-18(29)25-22(23)26-19(17)30/h5-14,21,25-28H,3-4,15-20,22H2,1-2H3,(H2,39,40,45)(H3,35,37,38,42);9,11-16H,7-8,10H2,1-6H3,(H2,27,28,33)(H3,23,25,26,30)/t25-,26+,27+,28-;13-,14-,15+,16+/m10/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 1267.29 g/mol, XLogP of 4.48, 30 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethyl-[[(2S)-1-oxo-3-phenyl-1-propoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158407528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).