6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one

C16H17ClFN3O6 — CID 162240222

IUPAC6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2cccc(Cl)c2)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C16H17ClFN3O6/c17-8-3-1-2-7(4-8)13(25)16(19)10(18)5-21(15(26)20-16)14-12(24)11(23)9(6-22)27-14/h1-5,9,11-12,14,22-24H,6,19H2,(H,20,26)/t9-,11-,12-,14-,16?/m1/s1
InChIKeyACWQOTMSLZBFFW-KLRBCSPBSA-N
MW401.78 g/mol
LogP-0.55
Rot. Bonds4

About 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one

6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one (PubChem CID 162240222) has the molecular formula C16H17ClFN3O6 and a molecular weight of 401.78 g/mol. Its IUPAC name is 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
PubChem CID162240222
Molecular FormulaC16H17ClFN3O6
Molecular Weight401.78 g/mol
Exact Mass401.08
IUPAC Name6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2cccc(Cl)c2)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C16H17ClFN3O6/c17-8-3-1-2-7(4-8)13(25)16(19)10(18)5-21(15(26)20-16)14-12(24)11(23)9(6-22)27-14/h1-5,9,11-12,14,22-24H,6,19H2,(H,20,26)/t9-,11-,12-,14-,16?/m1/s1
InChIKeyACWQOTMSLZBFFW-KLRBCSPBSA-N
XLogP-0.55
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one with MolForge

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Related Compounds

6-amino-6-(4-tert-butylbenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one;1,3-dioxolane
CID 161314698
6-amino-6-(3,5-dichlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 152770420
pentyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxo-1H-pyrimidine-6-carboxylate
CID 154360592
6-amino-6-(4-chlorobenzoyl)-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-pyrimidin-2-one
CID 152771262
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(pyridine-3-carbonyl)-1H-pyrimidin-2-one;2,2,2-trifluoroacetic acid
CID 158538378
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
CID 152770100
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylacetyl)-1H-pyrimidin-2-one
CID 154342088
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-oxo-4-pyridinyl]acetamide
CID 42638109
6-amino-6-benzoyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-enyl-1H-pyrimidin-2-one
CID 152778405
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one (CID 162240222) is 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one is NC1(C(=O)c2cccc(Cl)c2)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1F.
What is the InChIKey of 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one?
The InChIKey is ACWQOTMSLZBFFW-KLRBCSPBSA-N. The full InChI is InChI=1S/C16H17ClFN3O6/c17-8-3-1-2-7(4-8)13(25)16(19)10(18)5-21(15(26)20-16)14-12(24)11(23)9(6-22)27-14/h1-5,9,11-12,14,22-24H,6,19H2,(H,20,26)/t9-,11-,12-,14-,16?/m1/s1.
What are the key properties of 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one?
6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one has a molecular weight of 401.78 g/mol, XLogP of -0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one is sourced from PubChem (CID 162240222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).