butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate

C27H36N9O10P — CID 90299939

About butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate (PubChem CID 90299939) has the molecular formula C27H36N9O10P and a molecular weight of 677.61 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
• PubChem CID: 90299939
• Molecular Formula: C27H36N9O10P
• Molecular Weight: 677.61 g/mol
• Exact Mass: 677.23
• IUPAC Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H36N9O10P/c1-5-7-10-41-24(38)15(3)33-47(39,46-16-8-9-17-18(11-16)43-14-42-17)44-12-19-21(37)27(4,34-35-29)25(45-19)36-13-30-20-22(36)31-26(28)32-23(20)40-6-2/h8-9,11,13,15,19,21,25,37H,5-7,10,12,14H2,1-4H3,(H,33,39)(H2,28,31,32)/t15-,19+,21+,25+,27+,47?/m0/s1
• InChIKey: LBOANIOQZLPNSR-GCGUZPBUSA-N
• XLogP: 3.39
• TPSA: 249.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate (CID 90299939) is butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc2c(c1)OCO2.

What is the InChIKey of butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

The InChIKey is LBOANIOQZLPNSR-GCGUZPBUSA-N. The full InChI is InChI=1S/C27H36N9O10P/c1-5-7-10-41-24(38)15(3)33-47(39,46-16-8-9-17-18(11-16)43-14-42-17)44-12-19-21(37)27(4,34-35-29)25(45-19)36-13-30-20-22(36)31-26(28)32-23(20)40-6-2/h8-9,11,13,15,19,21,25,37H,5-7,10,12,14H2,1-4H3,(H,33,39)(H2,28,31,32)/t15-,19+,21+,25+,27+,47?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate has a molecular weight of 677.61 g/mol, XLogP of 3.39, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 90299939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).