propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C23H31N6O8PS — CID 136928178

About propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 136928178) has the molecular formula C23H31N6O8PS and a molecular weight of 582.58 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 136928178
• Molecular Formula: C23H31N6O8PS
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.17
• IUPAC Name: propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OC[C@H]1O[C@@](C)(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H31N6O8PS/c1-12(2)35-21(33)13(3)28-38(39,37-14-8-6-5-7-9-14)34-10-15-17(30)18(31)23(4,36-15)29-11-25-16-19(29)26-22(24)27-20(16)32/h5-9,11-13,15,17-18,30-31H,10H2,1-4H3,(H,28,39)(H3,24,26,27,32)/t13?,15-,17?,18?,23-,38?/m1/s1
• InChIKey: QYWDGKTVWCYEQE-BYWHGEQVSA-N
• XLogP: 0.74
• TPSA: 196.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 136928178) is propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OC[C@H]1O[C@@](C)(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is QYWDGKTVWCYEQE-BYWHGEQVSA-N. The full InChI is InChI=1S/C23H31N6O8PS/c1-12(2)35-21(33)13(3)28-38(39,37-14-8-6-5-7-9-14)34-10-15-17(30)18(31)23(4,36-15)29-11-25-16-19(29)26-22(24)27-20(16)32/h5-9,11-13,15,17-18,30-31H,10H2,1-4H3,(H,28,39)(H3,24,26,27,32)/t13?,15-,17?,18?,23-,38?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 582.58 g/mol, XLogP of 0.74, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 136928178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).