[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane

C24H26F4N3O7P — CID 144900440

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
SMILESCOc1ccc(OP(OCC2OC(n3ccc(N)nc3=O)CC2(F)F)Oc2ccc(OC)cc2)cc1.FCF
InChIInChI=1S/C23H24F2N3O7P.CH2F2/c1-30-15-3-7-17(8-4-15)34-36(35-18-9-5-16(31-2)6-10-18)32-14-19-23(24,25)13-21(33-19)28-12-11-20(26)27-22(28)29;2-1-3/h3-12,19,21H,13-14H2,1-2H3,(H2,26,27,29);1H2
InChIKeySGWXENFXPMNGPP-UHFFFAOYSA-N
MW575.45 g/mol
LogP5.05
Rot. Bonds10

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane

[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane (PubChem CID 144900440) has the molecular formula C24H26F4N3O7P and a molecular weight of 575.45 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
PubChem CID144900440
Molecular FormulaC24H26F4N3O7P
Molecular Weight575.45 g/mol
Exact Mass575.14
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
SMILESCOc1ccc(OP(OCC2OC(n3ccc(N)nc3=O)CC2(F)F)Oc2ccc(OC)cc2)cc1.FCF
InChIInChI=1S/C23H24F2N3O7P.CH2F2/c1-30-15-3-7-17(8-4-15)34-36(35-18-9-5-16(31-2)6-10-18)32-14-19-23(24,25)13-21(33-19)28-12-11-20(26)27-22(28)29;2-1-3/h3-12,19,21H,13-14H2,1-2H3,(H2,26,27,29);1H2
InChIKeySGWXENFXPMNGPP-UHFFFAOYSA-N
XLogP5.05
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidin-2-one
CID 144900619
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 25062015
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(methylperoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 18644771
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane (CID 144900440) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane is COc1ccc(OP(OCC2OC(n3ccc(N)nc3=O)CC2(F)F)Oc2ccc(OC)cc2)cc1.FCF.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The InChIKey is SGWXENFXPMNGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N3O7P.CH2F2/c1-30-15-3-7-17(8-4-15)34-36(35-18-9-5-16(31-2)6-10-18)32-14-19-23(24,25)13-21(33-19)28-12-11-20(26)27-22(28)29;2-1-3/h3-12,19,21H,13-14H2,1-2H3,(H2,26,27,29);1H2.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane has a molecular weight of 575.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane is sourced from PubChem (CID 144900440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).