propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34N7O8P — CID 149342185

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 149342185) has the molecular formula C25H34N7O8P and a molecular weight of 591.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 149342185
• Molecular Formula: C25H34N7O8P
• Molecular Weight: 591.56 g/mol
• Exact Mass: 591.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(OC)nc(N)nc21
• InChI: InChI=1S/C25H34N7O8P/c1-14(2)38-22(34)15(3)31-41(35,40-16-10-8-7-9-11-16)37-12-17-19(33)25(4,27-5)23(39-17)32-13-28-18-20(32)29-24(26)30-21(18)36-6/h7-11,13-15,17,19,23,33H,5,12H2,1-4,6H3,(H,31,35)(H2,26,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1
• InChIKey: YEJYZHRTOWYWSV-ONAIKPJWSA-N
• XLogP: 2.27
• TPSA: 194.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 149342185) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(OC)nc(N)nc21.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YEJYZHRTOWYWSV-ONAIKPJWSA-N. The full InChI is InChI=1S/C25H34N7O8P/c1-14(2)38-22(34)15(3)31-41(35,40-16-10-8-7-9-11-16)37-12-17-19(33)25(4,27-5)23(39-17)32-13-28-18-20(32)29-24(26)30-21(18)36-6/h7-11,13-15,17,19,23,33H,5,12H2,1-4,6H3,(H,31,35)(H2,26,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 591.56 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 149342185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).