[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate

C30H40F2N3O10P — CID 137469461

IUPAC[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@@H]1C(COP2(=O)OCc3ccccc3O2)OC(n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C30H40F2N3O10P/c1-5-6-7-8-9-10-15-24(36)43-25-22(19-41-46(39)40-18-20-13-11-12-14-21(20)45-46)42-26(30(25,31)32)35-17-16-23(33-27(35)37)34-28(38)44-29(2,3)4/h11-14,16-17,22,25-26H,5-10,15,18-19H2,1-4H3,(H,33,34,37,38)/t22?,25-,26?,46?/m1/s1
InChIKeyLVJAVNYQLWDSQW-ZFMOXKDVSA-N
MW671.63 g/mol
LogP6.52
Rot. Bonds13

About [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate

[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate (PubChem CID 137469461) has the molecular formula C30H40F2N3O10P and a molecular weight of 671.63 g/mol. Its IUPAC name is [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate.

Molecular Properties

Compound Name[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
PubChem CID137469461
Molecular FormulaC30H40F2N3O10P
Molecular Weight671.63 g/mol
Exact Mass671.24
IUPAC Name[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@@H]1C(COP2(=O)OCc3ccccc3O2)OC(n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F
InChIInChI=1S/C30H40F2N3O10P/c1-5-6-7-8-9-10-15-24(36)43-25-22(19-41-46(39)40-18-20-13-11-12-14-21(20)45-46)42-26(30(25,31)32)35-17-16-23(33-27(35)37)34-28(38)44-29(2,3)4/h11-14,16-17,22,25-26H,5-10,15,18-19H2,1-4H3,(H,33,34,37,38)/t22?,25-,26?,46?/m1/s1
InChIKeyLVJAVNYQLWDSQW-ZFMOXKDVSA-N
XLogP6.52
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?
The IUPAC name of [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate (CID 137469461) is [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate.
What is the SMILES notation for [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?
The canonical SMILES for [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate is CCCCCCCCC(=O)O[C@@H]1C(COP2(=O)OCc3ccccc3O2)OC(n2ccc(NC(=O)OC(C)(C)C)nc2=O)C1(F)F.
What is the InChIKey of [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?
The InChIKey is LVJAVNYQLWDSQW-ZFMOXKDVSA-N. The full InChI is InChI=1S/C30H40F2N3O10P/c1-5-6-7-8-9-10-15-24(36)43-25-22(19-41-46(39)40-18-20-13-11-12-14-21(20)45-46)42-26(30(25,31)32)35-17-16-23(33-27(35)37)34-28(38)44-29(2,3)4/h11-14,16-17,22,25-26H,5-10,15,18-19H2,1-4H3,(H,33,34,37,38)/t22?,25-,26?,46?/m1/s1.
What are the key properties of [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?
[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate has a molecular weight of 671.63 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate is sourced from PubChem (CID 137469461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).