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

C23H30N5O8PS — CID 136954687

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

propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 136954687) has the molecular formula C23H30N5O8PS and a molecular weight of 567.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 136954687
• Molecular Formula: C23H30N5O8PS
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.16
• IUPAC Name: propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccccc3)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C23H30N5O8PS/c1-12(2)34-23(32)13(3)27-37(38,36-15-8-6-5-7-9-15)33-10-16-18(29)19(30)22(35-16)28-11-24-17-20(28)25-14(4)26-21(17)31/h5-9,11-13,16,18-19,22,29-30H,10H2,1-4H3,(H,27,38)(H,25,26,31)/t13?,16-,18?,19?,22-,37?/m1/s1
• InChIKey: QEUVCODSRNXEQV-UYVJMYSYSA-N
• XLogP: 1.30
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	1.30
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 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 136954687) is propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccccc3)C(O)C2O)c(=O)[nH]1.

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

The InChIKey is QEUVCODSRNXEQV-UYVJMYSYSA-N. The full InChI is InChI=1S/C23H30N5O8PS/c1-12(2)34-23(32)13(3)27-37(38,36-15-8-6-5-7-9-15)33-10-16-18(29)19(30)22(35-16)28-11-24-17-20(28)25-14(4)26-21(17)31/h5-9,11-13,16,18-19,22,29-30H,10H2,1-4H3,(H,27,38)(H,25,26,31)/t13?,16-,18?,19?,22-,37?/m1/s1.

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

propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 567.56 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 136954687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).