(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

C9H10FN3O4 — CID 12884264

IUPAC(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
SMILES[H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2
InChIInChI=1S/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2/b11-7-/t4-,5-,6-,8-/m1/s1
InChIKeyPAYBYKKERMGTSS-WOQIZAMCSA-N
MW243.19 g/mol
LogP-1.49
Rot. Bonds1

About (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

(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 (PubChem CID 12884264) has the molecular formula C9H10FN3O4 and a molecular weight of 243.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12884264
Molecular FormulaC9H10FN3O4
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name(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
SMILES[H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2
InChIInChI=1S/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2/b11-7-/t4-,5-,6-,8-/m1/s1
InChIKeyPAYBYKKERMGTSS-WOQIZAMCSA-N
XLogP-1.49
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
CID 90669028
(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
(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
(1R,9S,10R,12R)-10-(hydroxymethyl)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-12-ol
CID 23229106
(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
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2.
What is the InChIKey of (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?
The InChIKey is PAYBYKKERMGTSS-WOQIZAMCSA-N. The full InChI is InChI=1S/C9H10FN3O4/c10-3-1-13-8-6(5(15)4(2-14)16-8)17-9(13)12-7(3)11/h1,4-6,8,11,14-15H,2H2/b11-7-/t4-,5-,6-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 243.19 g/mol, XLogP of -1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12884264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).