(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

C9H11N3O4 — CID 23229106

IUPAC(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
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO
InChIInChI=1S/C9H11N3O4/c10-5-1-2-12-8-6(14)7(4(3-13)15-8)16-9(12)11-5/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6-,7-,8-/m1/s1
InChIKeyBUKWUZXJZNZKAG-ORUVUKNFSA-N
MW225.20 g/mol
LogP-1.63
Rot. Bonds1

About (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

(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 (PubChem CID 23229106) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23229106
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(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
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO
InChIInChI=1S/C9H11N3O4/c10-5-1-2-12-8-6(14)7(4(3-13)15-8)16-9(12)11-5/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6-,7-,8-/m1/s1
InChIKeyBUKWUZXJZNZKAG-ORUVUKNFSA-N
XLogP-1.63
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
[(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] dodecanoate
CID 90677711
[(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] nonanoate
CID 90677705
[(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] (Z)-octadec-9-enoate;hydrochloride
CID 90677729
(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
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
CID 90677759
sodium;1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-iminopyrimidin-2-olate;dihydrate
CID 171377531
[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
CID 90669281
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
CID 90677744
[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
CID 90669276

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=c1\ccn2c(n1)O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO.
What is the InChIKey of (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?
The InChIKey is BUKWUZXJZNZKAG-ORUVUKNFSA-N. The full InChI is InChI=1S/C9H11N3O4/c10-5-1-2-12-8-6(14)7(4(3-13)15-8)16-9(12)11-5/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6-,7-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 225.20 g/mol, XLogP of -1.63, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23229106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).