[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid

C30H54F2N3O7P — CID 142525021

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.CCCCCCCCCCOP(O)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C19H32F2N3O5P.C11H22O2/c1-2-3-4-5-6-7-8-9-12-27-30(26)28-14-15-13-19(20,21)17(29-15)24-11-10-16(22)23-18(24)25;1-2-3-4-5-6-7-8-9-10-11(12)13/h10-11,15,17,26H,2-9,12-14H2,1H3,(H2,22,23,25);2-10H2,1H3,(H,12,13)
InChIKeyLCMOKWRVMUEIOL-UHFFFAOYSA-N
MW637.75 g/mol
LogP7.74
Rot. Bonds23

About [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid

[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid (PubChem CID 142525021) has the molecular formula C30H54F2N3O7P and a molecular weight of 637.75 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
PubChem CID142525021
Molecular FormulaC30H54F2N3O7P
Molecular Weight637.75 g/mol
Exact Mass637.37
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.CCCCCCCCCCOP(O)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C19H32F2N3O5P.C11H22O2/c1-2-3-4-5-6-7-8-9-12-27-30(26)28-14-15-13-19(20,21)17(29-15)24-11-10-16(22)23-18(24)25;1-2-3-4-5-6-7-8-9-10-11(12)13/h10-11,15,17,26H,2-9,12-14H2,1H3,(H2,22,23,25);2-10H2,1H3,(H,12,13)
InChIKeyLCMOKWRVMUEIOL-UHFFFAOYSA-N
XLogP7.74
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3,3-difluorooxolan-2-yl]pyrimidin-2-one;ethane;octanoic acid
CID 142525049
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611
[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate
CID 153339513
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
CID 162599203

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid (CID 142525021) is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid is CCCCCCCCCCC(=O)O.CCCCCCCCCCOP(O)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid?
The InChIKey is LCMOKWRVMUEIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N3O5P.C11H22O2/c1-2-3-4-5-6-7-8-9-12-27-30(26)28-14-15-13-19(20,21)17(29-15)24-11-10-16(22)23-18(24)25;1-2-3-4-5-6-7-8-9-10-11(12)13/h10-11,15,17,26H,2-9,12-14H2,1H3,(H2,22,23,25);2-10H2,1H3,(H,12,13).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid?
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid has a molecular weight of 637.75 g/mol, XLogP of 7.74, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid is sourced from PubChem (CID 142525021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).