propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H33F2N4O10P — CID 126715324

About propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126715324) has the molecular formula C29H33F2N4O10P and a molecular weight of 666.57 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126715324
• Molecular Formula: C29H33F2N4O10P
• Molecular Weight: 666.57 g/mol
• Exact Mass: 666.19
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(NCc3ccc4c(c3)OCO4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C29H33F2N4O10P/c1-17(2)43-26(37)18(3)34-46(39,45-20-7-5-4-6-8-20)42-15-23-25(36)29(30,31)27(44-23)35-12-11-24(33-28(35)38)32-14-19-9-10-21-22(13-19)41-16-40-21/h4-13,17-18,23,25,27,36H,14-16H2,1-3H3,(H,34,39)(H,32,33,38)/t18?,23-,25-,27-,46?/m1/s1
• InChIKey: ZCYCNVGNTWSWFQ-YURCYOFOSA-N
• XLogP: 3.61
• TPSA: 168.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	3.61
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,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126715324) is propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(NCc3ccc4c(c3)OCO4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZCYCNVGNTWSWFQ-YURCYOFOSA-N. The full InChI is InChI=1S/C29H33F2N4O10P/c1-17(2)43-26(37)18(3)34-46(39,45-20-7-5-4-6-8-20)42-15-23-25(36)29(30,31)27(44-23)35-12-11-24(33-28(35)38)32-14-19-9-10-21-22(13-19)41-16-40-21/h4-13,17-18,23,25,27,36H,14-16H2,1-3H3,(H,34,39)(H,32,33,38)/t18?,23-,25-,27-,46?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 666.57 g/mol, XLogP of 3.61, 13 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,5R)-5-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126715324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).