[(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium

C25H35N7O8P+ — CID 153269608

About [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium

[(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium (PubChem CID 153269608) has the molecular formula C25H35N7O8P+ and a molecular weight of 592.57 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium
• PubChem CID: 153269608
• Molecular Formula: C25H35N7O8P+
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.23
• IUPAC Name: [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium
• SMILES: C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)[OH2+])OC(C)c2ccccc2)O[C@H]1n1cnc2c(OCC)nc(N)nc21
• InChI: InChI=1S/C25H34N7O8P/c1-6-37-21-18-20(29-24(26)30-21)32(13-28-18)23-25(4,27-5)19(33)17(39-23)12-38-41(36,31-14(2)22(34)35)40-15(3)16-10-8-7-9-11-16/h7-11,13-15,17,19,23,33H,5-6,12H2,1-4H3,(H,31,36)(H,34,35)(H2,26,29,30)/p+1/t14-,15?,17+,19+,23+,25+,41?/m0/s1
• InChIKey: WWVZCTNMQWFVKH-FODWAINJSA-O
• XLogP: 1.66
• TPSA: 208.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium?

The IUPAC name of [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium (CID 153269608) is [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium.

What is the SMILES notation for [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium?

The canonical SMILES for [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium is C=N[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)[OH2+])OC(C)c2ccccc2)O[C@H]1n1cnc2c(OCC)nc(N)nc21.

What is the InChIKey of [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium?

The InChIKey is WWVZCTNMQWFVKH-FODWAINJSA-O. The full InChI is InChI=1S/C25H34N7O8P/c1-6-37-21-18-20(29-24(26)30-21)32(13-28-18)23-25(4,27-5)19(33)17(39-23)12-38-41(36,31-14(2)22(34)35)40-15(3)16-10-8-7-9-11-16/h7-11,13-15,17,19,23,33H,5-6,12H2,1-4H3,(H,31,36)(H,34,35)(H2,26,29,30)/p+1/t14-,15?,17+,19+,23+,25+,41?/m0/s1.

What are the key properties of [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium?

[(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium has a molecular weight of 592.57 g/mol, XLogP of 1.66, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-(1-phenylethoxy)phosphoryl]amino]propanoyl]oxidanium is sourced from PubChem (CID 153269608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).