[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate

C14H19F2N3O5 — CID 174097508

IUPAC[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)OC(C)C)[C@H](O)C1(F)F
InChIInChI=1S/C14H19F2N3O5/c1-7(2)23-13(21)22-6-9-11(20)14(15,16)12(24-9)19-5-4-10(17)18-8(19)3/h4-5,7,9,11-12,20H,3,6H2,1-2H3,(H2,17,18)/t9-,11+,12-/m1/s1
InChIKeyXSNNKCVDTMNYDV-ADEWGFFLSA-N
MW347.32 g/mol
LogP0.93
Rot. Bonds4

About [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate

[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate (PubChem CID 174097508) has the molecular formula C14H19F2N3O5 and a molecular weight of 347.32 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
PubChem CID174097508
Molecular FormulaC14H19F2N3O5
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)OC(C)C)[C@H](O)C1(F)F
InChIInChI=1S/C14H19F2N3O5/c1-7(2)23-13(21)22-6-9-11(20)14(15,16)12(24-9)19-5-4-10(17)18-8(19)3/h4-5,7,9,11-12,20H,3,6H2,1-2H3,(H2,17,18)/t9-,11+,12-/m1/s1
InChIKeyXSNNKCVDTMNYDV-ADEWGFFLSA-N
XLogP0.93
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069397
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate
CID 159881033
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 90178721
[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 126627878
19-[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-(18-carboxyoctadecanoyloxy)-4,4-difluorooxolan-2-yl]methoxy]-19-oxononadecanoic acid
CID 121338706
1-(4-nitrophenyl)ethyl (2S)-2-[[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158010257
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl [2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] carbonate
CID 178009816
S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
CID 90397417
3-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 167706391
methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 90273600

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate (CID 174097508) is [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)OC(C)C)[C@H](O)C1(F)F.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate?
The InChIKey is XSNNKCVDTMNYDV-ADEWGFFLSA-N. The full InChI is InChI=1S/C14H19F2N3O5/c1-7(2)23-13(21)22-6-9-11(20)14(15,16)12(24-9)19-5-4-10(17)18-8(19)3/h4-5,7,9,11-12,20H,3,6H2,1-2H3,(H2,17,18)/t9-,11+,12-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate?
[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate has a molecular weight of 347.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 174097508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).