propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H34F2N5O10P — CID 126731175

About propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126731175) has the molecular formula C30H34F2N5O10P and a molecular weight of 693.60 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126731175
• Molecular Formula: C30H34F2N5O10P
• Molecular Weight: 693.60 g/mol
• Exact Mass: 693.20
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)NCCO4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C30H34F2N5O10P/c1-17(2)45-27(40)18(3)36-48(42,47-20-7-5-4-6-8-20)44-16-23-25(38)30(31,32)28(46-23)37-13-11-24(35-29(37)41)34-26(39)19-9-10-22-21(15-19)33-12-14-43-22/h4-11,13,15,17-18,23,25,28,33,38H,12,14,16H2,1-3H3,(H,36,42)(H,34,35,39,41)/t18-,23-,25-,28?,48?/m1/s1
• InChIKey: WRPGLTMOCSVXSV-BYUUETQZSA-N
• XLogP: 3.33
• TPSA: 188.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
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 (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126731175) is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)NCCO4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WRPGLTMOCSVXSV-BYUUETQZSA-N. The full InChI is InChI=1S/C30H34F2N5O10P/c1-17(2)45-27(40)18(3)36-48(42,47-20-7-5-4-6-8-20)44-16-23-25(38)30(31,32)28(46-23)37-13-11-24(35-29(37)41)34-26(39)19-9-10-22-21(15-19)33-12-14-43-22/h4-11,13,15,17-18,23,25,28,33,38H,12,14,16H2,1-3H3,(H,36,42)(H,34,35,39,41)/t18-,23-,25-,28?,48?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 693.60 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126731175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).