6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one

C11H18BrN3O6 — CID 24950784

IUPAC6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one
SMILESNC1NC(=O)N(C2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1Br
InChIInChI=1S/C11H18BrN3O6/c12-4-2-15(11(20)14-10(4)13)7-1-5(17)8(18)9(19)6(3-16)21-7/h2,5-10,16-19H,1,3,13H2,(H,14,20)/t5-,6-,7?,8-,9-,10?/m1/s1
InChIKeyPVKXHISTYKXNJY-HXAYRNJISA-N
MW368.18 g/mol
LogP-2.28
Rot. Bonds2

About 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one

6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one (PubChem CID 24950784) has the molecular formula C11H18BrN3O6 and a molecular weight of 368.18 g/mol. Its IUPAC name is 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one
PubChem CID24950784
Molecular FormulaC11H18BrN3O6
Molecular Weight368.18 g/mol
Exact Mass367.04
IUPAC Name6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one
SMILESNC1NC(=O)N(C2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1Br
InChIInChI=1S/C11H18BrN3O6/c12-4-2-15(11(20)14-10(4)13)7-1-5(17)8(18)9(19)6(3-16)21-7/h2,5-10,16-19H,1,3,13H2,(H,14,20)/t5-,6-,7?,8-,9-,10?/m1/s1
InChIKeyPVKXHISTYKXNJY-HXAYRNJISA-N
XLogP-2.28
TPSA148.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.18
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one with MolForge

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Related Compounds

5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
2-hydroxy-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-4-one
CID 177150363
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
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
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one (CID 24950784) is 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one is NC1NC(=O)N(C2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1Br.
What is the InChIKey of 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one?
The InChIKey is PVKXHISTYKXNJY-HXAYRNJISA-N. The full InChI is InChI=1S/C11H18BrN3O6/c12-4-2-15(11(20)14-10(4)13)7-1-5(17)8(18)9(19)6(3-16)21-7/h2,5-10,16-19H,1,3,13H2,(H,14,20)/t5-,6-,7?,8-,9-,10?/m1/s1.
What are the key properties of 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one?
6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one has a molecular weight of 368.18 g/mol, XLogP of -2.28, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-bromo-3-[(4R,5R,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 24950784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).