(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C11H11BrN2O5 — CID 6443216

IUPAC(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESO=c1nc2n(cc1/C=C/Br)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2
InChIInChI=1S/C11H11BrN2O5/c12-2-1-5-3-14-10-8(7(16)6(4-15)18-10)19-11(14)13-9(5)17/h1-3,6-8,10,15-16H,4H2/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyUURPPMZODASUTN-HQNLTJAPSA-N
MW331.12 g/mol
LogP-0.38
Rot. Bonds2

About (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 6443216) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID6443216
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESO=c1nc2n(cc1/C=C/Br)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2
InChIInChI=1S/C11H11BrN2O5/c12-2-1-5-3-14-10-8(7(16)6(4-15)18-10)19-11(14)13-9(5)17/h1-3,6-8,10,15-16H,4H2/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyUURPPMZODASUTN-HQNLTJAPSA-N
XLogP-0.38
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one with MolForge

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Related Compounds

(2R,4R,5R,6S)-11-fluoro-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 5276643
(2R,4R,5R,6S)-11-(ethoxymethyl)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 58025057
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
CID 12884264
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 20981766
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol;hydrochloride
CID 25050
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 6443216) is (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is O=c1nc2n(cc1/C=C/Br)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2.
What is the InChIKey of (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is UURPPMZODASUTN-HQNLTJAPSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c12-2-1-5-3-14-10-8(7(16)6(4-15)18-10)19-11(14)13-9(5)17/h1-3,6-8,10,15-16H,4H2/b2-1+/t6-,7-,8+,10-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
(2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 331.12 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-11-[(E)-2-bromoethenyl]-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 6443216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).