[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium

C21H35F2N3O5P+ — CID 153339539

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
SMILESCCCCCCCCCCCCO[P+](=O)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C21H34F2N3O5P/c1-2-3-4-5-6-7-8-9-10-11-14-29-32(28)30-16-17-15-21(22,23)19(31-17)26-13-12-18(24)25-20(26)27/h12-13,17,19H,2-11,14-16H2,1H3,(H-,24,25,27)/p+1
InChIKeyKQFAAAINTOOJPO-UHFFFAOYSA-O
MW478.50 g/mol
LogP5.36
Rot. Bonds16

About [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium

[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium (PubChem CID 153339539) has the molecular formula C21H35F2N3O5P+ and a molecular weight of 478.50 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
PubChem CID153339539
Molecular FormulaC21H35F2N3O5P+
Molecular Weight478.50 g/mol
Exact Mass478.23
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
SMILESCCCCCCCCCCCCO[P+](=O)OCC1CC(F)(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C21H34F2N3O5P/c1-2-3-4-5-6-7-8-9-10-11-14-29-32(28)30-16-17-15-21(22,23)19(31-17)26-13-12-18(24)25-20(26)27/h12-13,17,19H,2-11,14-16H2,1H3,(H-,24,25,27)/p+1
InChIKeyKQFAAAINTOOJPO-UHFFFAOYSA-O
XLogP5.36
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
CID 142525021
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
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-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
[(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
1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469427

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium (CID 153339539) is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium is CCCCCCCCCCCCO[P+](=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]methoxy-dodecoxy-oxophosphanium?
The InChIKey is KQFAAAINTOOJPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H34F2N3O5P/c1-2-3-4-5-6-7-8-9-10-11-14-29-32(28)30-16-17-15-21(22,23)19(31-17)26-13-12-18(24)25-20(26)27/h12-13,17,19H,2-11,14-16H2,1H3,(H-,24,25,27)/p+1.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium?
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium has a molecular weight of 478.50 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium is sourced from PubChem (CID 153339539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).