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

C25H34N5O8PS — CID 66800609

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 66800609) has the molecular formula C25H34N5O8PS and a molecular weight of 595.62 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 66800609
• Molecular Formula: C25H34N5O8PS
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.19
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C25H34N5O8PS/c1-14(2)36-23(32)15(3)29-39(40,38-17-10-8-7-9-11-17)35-12-18-20(31)25(5,33)24(37-18)30-13-26-19-21(30)27-16(4)28-22(19)34-6/h7-11,13-15,18,20,24,31,33H,12H2,1-6H3,(H,29,40)/t15?,18-,20-,24-,25-,39?/m1/s1
• InChIKey: KRMNJOZZUXMNDR-UIAXLORLSA-N
• XLogP: 2.40
• TPSA: 159.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
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,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 66800609) is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is KRMNJOZZUXMNDR-UIAXLORLSA-N. The full InChI is InChI=1S/C25H34N5O8PS/c1-14(2)36-23(32)15(3)29-39(40,38-17-10-8-7-9-11-17)35-12-18-20(31)25(5,33)24(37-18)30-13-26-19-21(30)27-16(4)28-22(19)34-6/h7-11,13-15,18,20,24,31,33H,12H2,1-6H3,(H,29,40)/t15?,18-,20-,24-,25-,39?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 595.62 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 66800609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).