propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate

C24H31N6O7P — CID 139294414

About propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 139294414) has the molecular formula C24H31N6O7P and a molecular weight of 546.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 139294414
• Molecular Formula: C24H31N6O7P
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)OC1[C@H]2[C@H](C)[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@]12O
• InChI: InChI=1S/C24H31N6O7P/c1-12(2)35-23(32)14(4)29-38(34,36-15-8-6-5-7-9-15)37-20-16-13(3)18(19(31)24(16,20)33)30-11-28-17-21(25)26-10-27-22(17)30/h5-14,16,18-20,31,33H,1-4H3,(H,29,34)(H2,25,26,27)/t13-,14-,16+,18+,19-,20?,24+,38+/m0/s1
• InChIKey: QCLGYCYAOBFIID-UOMZTICPSA-N
• XLogP: 1.82
• TPSA: 183.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate (CID 139294414) is propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)OC1[C@H]2[C@H](C)[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@]12O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QCLGYCYAOBFIID-UOMZTICPSA-N. The full InChI is InChI=1S/C24H31N6O7P/c1-12(2)35-23(32)14(4)29-38(34,36-15-8-6-5-7-9-15)37-20-16-13(3)18(19(31)24(16,20)33)30-11-28-17-21(25)26-10-27-22(17)30/h5-14,16,18-20,31,33H,1-4H3,(H,29,34)(H2,25,26,27)/t13-,14-,16+,18+,19-,20?,24+,38+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 546.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,2S,3R,4S,5R)-3-(6-aminopurin-9-yl)-1,2-dihydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).