propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H30N7O7P — CID 162713275

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

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162713275) has the molecular formula C25H30N7O7P and a molecular weight of 571.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162713275
• Molecular Formula: C25H30N7O7P
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
• InChI: InChI=1S/C25H30N7O7P/c1-14(2)38-23(35)16(4)31-40(36,39-17-9-7-6-8-10-17)37-12-25(27-5)15(3)18(11-19(25)33)32-13-28-20-21(32)29-24(26)30-22(20)34/h6-10,13-14,16,18-19,33H,3,11-12H2,1-2,4H3,(H,31,36)(H3,26,29,30,34)/t16-,18-,19-,25+,40-/m0/s1
• InChIKey: NAIIOEWPWXZBQW-DZXUEEOBSA-N
• XLogP: 2.36
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162713275) is propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.

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

The InChIKey is NAIIOEWPWXZBQW-DZXUEEOBSA-N. The full InChI is InChI=1S/C25H30N7O7P/c1-14(2)38-23(35)16(4)31-40(36,39-17-9-7-6-8-10-17)37-12-25(27-5)15(3)18(11-19(25)33)32-13-28-20-21(32)29-24(26)30-22(20)34/h6-10,13-14,16,18-19,33H,3,11-12H2,1-2,4H3,(H,31,36)(H3,26,29,30,34)/t16-,18-,19-,25+,40-/m0/s1.

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

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 571.53 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162713275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).