N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C16H18N4O6 — CID 154047073

IUPACN-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESN[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H]1O
InChIInChI=1S/C16H18N4O6/c17-16(25)10(8-21)26-14(12(16)22)20-7-6-11(19-15(20)24)18-13(23)9-4-2-1-3-5-9/h1-7,10,12,14,21-22,25H,8,17H2,(H,18,19,23,24)/t10-,12+,14-,16-/m1/s1
InChIKeyRFOPBBVERMWYNI-HTWGDNNSSA-N
MW362.34 g/mol
LogP-1.61
Rot. Bonds4

About N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 154047073) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID154047073
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC NameN-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESN[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H]1O
InChIInChI=1S/C16H18N4O6/c17-16(25)10(8-21)26-14(12(16)22)20-7-6-11(19-15(20)24)18-13(23)9-4-2-1-3-5-9/h1-7,10,12,14,21-22,25H,8,17H2,(H,18,19,23,24)/t10-,12+,14-,16-/m1/s1
InChIKeyRFOPBBVERMWYNI-HTWGDNNSSA-N
XLogP-1.61
TPSA159.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
4-amino-1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67026931
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 154047073) is N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is N[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H]1O.
What is the InChIKey of N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is RFOPBBVERMWYNI-HTWGDNNSSA-N. The full InChI is InChI=1S/C16H18N4O6/c17-16(25)10(8-21)26-14(12(16)22)20-7-6-11(19-15(20)24)18-13(23)9-4-2-1-3-5-9/h1-7,10,12,14,21-22,25H,8,17H2,(H,18,19,23,24)/t10-,12+,14-,16-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 362.34 g/mol, XLogP of -1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 154047073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).