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

C16H18N4O8 — CID 152770100

IUPAC6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccccc2[N+](=O)[O-])C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C16H18N4O8/c17-16(13(24)8-3-1-2-4-9(8)20(26)27)5-6-19(15(25)18-16)14-12(23)11(22)10(7-21)28-14/h1-6,10-12,14,21-23H,7,17H2,(H,18,25)/t10-,11-,12-,14-,16?/m1/s1
InChIKeyUOYJNQIKMINIDO-FPVIDPCTSA-N
MW394.34 g/mol
LogP-1.59
Rot. Bonds5

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

6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one (PubChem CID 152770100) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
PubChem CID152770100
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one
SMILESNC1(C(=O)c2ccccc2[N+](=O)[O-])C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C16H18N4O8/c17-16(13(24)8-3-1-2-4-9(8)20(26)27)5-6-19(15(25)18-16)14-12(23)11(22)10(7-21)28-14/h1-6,10-12,14,21-23H,7,17H2,(H,18,25)/t10-,11-,12-,14-,16?/m1/s1
InChIKeyUOYJNQIKMINIDO-FPVIDPCTSA-N
XLogP-1.59
TPSA188.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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
hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152780389
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
6-amino-6-benzoyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-2-one
CID 67833907
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
CID 172735472
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
CID 91406023
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-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one (CID 152770100) is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one is NC1(C(=O)c2ccccc2[N+](=O)[O-])C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one?
The InChIKey is UOYJNQIKMINIDO-FPVIDPCTSA-N. The full InChI is InChI=1S/C16H18N4O8/c17-16(13(24)8-3-1-2-4-9(8)20(26)27)5-6-19(15(25)18-16)14-12(23)11(22)10(7-21)28-14/h1-6,10-12,14,21-23H,7,17H2,(H,18,25)/t10-,11-,12-,14-,16?/m1/s1.
What are the key properties of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one?
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one has a molecular weight of 394.34 g/mol, XLogP of -1.59, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-nitrobenzoyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 152770100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).