[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate

C17H23F2N3O7 — CID 174025304

IUPAC[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate
SMILESCC(C)C(=O)COCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@@H](F)C1O
InChIInChI=1S/C17H23F2N3O7/c1-8(2)9(23)5-27-7-12(24)28-6-10-15(25)13(18)14(19)16(29-10)22-4-3-11(20)21-17(22)26/h3-4,8,10,13-16,25H,5-7H2,1-2H3,(H2,20,21,26)/t10-,13-,14?,15?,16-/m1/s1
InChIKeyLHVQEIZWOSJWRO-FQQPZWPPSA-N
MW419.38 g/mol
LogP-0.46
Rot. Bonds8

About [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate

[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate (PubChem CID 174025304) has the molecular formula C17H23F2N3O7 and a molecular weight of 419.38 g/mol. Its IUPAC name is [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate.

Molecular Properties

Compound Name[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate
PubChem CID174025304
Molecular FormulaC17H23F2N3O7
Molecular Weight419.38 g/mol
Exact Mass419.15
IUPAC Name[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate
SMILESCC(C)C(=O)COCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@@H](F)C1O
InChIInChI=1S/C17H23F2N3O7/c1-8(2)9(23)5-27-7-12(24)28-6-10-15(25)13(18)14(19)16(29-10)22-4-3-11(20)21-17(22)26/h3-4,8,10,13-16,25H,5-7H2,1-2H3,(H2,20,21,26)/t10-,13-,14?,15?,16-/m1/s1
InChIKeyLHVQEIZWOSJWRO-FQQPZWPPSA-N
XLogP-0.46
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate?
The IUPAC name of [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate (CID 174025304) is [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate.
What is the SMILES notation for [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate?
The canonical SMILES for [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate is CC(C)C(=O)COCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@@H](F)C1O.
What is the InChIKey of [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate?
The InChIKey is LHVQEIZWOSJWRO-FQQPZWPPSA-N. The full InChI is InChI=1S/C17H23F2N3O7/c1-8(2)9(23)5-27-7-12(24)28-6-10-15(25)13(18)14(19)16(29-10)22-4-3-11(20)21-17(22)26/h3-4,8,10,13-16,25H,5-7H2,1-2H3,(H2,20,21,26)/t10-,13-,14?,15?,16-/m1/s1.
What are the key properties of [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate?
[(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate has a molecular weight of 419.38 g/mol, XLogP of -0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-difluoro-3-hydroxyoxan-2-yl]methyl 2-(3-methyl-2-oxobutoxy)acetate is sourced from PubChem (CID 174025304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).