(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile

C10H12N6O3 — CID 139114983

IUPAC(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile
SMILESN#Cc1ncn2c1N[C@@H]([C@@H](O)CO)[C@H]1OC(N)=N[C@H]12
InChIInChI=1S/C10H12N6O3/c11-1-4-8-14-6(5(18)2-17)7-9(15-10(12)19-7)16(8)3-13-4/h3,5-7,9,14,17-18H,2H2,(H2,12,15)/t5-,6-,7+,9-/m0/s1
InChIKeyCSICBFUULLSHNE-LKHWLPBLSA-N
MW264.25 g/mol
LogP-1.89
Rot. Bonds2

About (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile

(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile (PubChem CID 139114983) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile.

Molecular Properties

Compound Name(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile
PubChem CID139114983
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile
SMILESN#Cc1ncn2c1N[C@@H]([C@@H](O)CO)[C@H]1OC(N)=N[C@H]12
InChIInChI=1S/C10H12N6O3/c11-1-4-8-14-6(5(18)2-17)7-9(15-10(12)19-7)16(8)3-13-4/h3,5-7,9,14,17-18H,2H2,(H2,12,15)/t5-,6-,7+,9-/m0/s1
InChIKeyCSICBFUULLSHNE-LKHWLPBLSA-N
XLogP-1.89
TPSA141.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile with MolForge

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
CID 3006680
4-amino-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carboxamide
CID 102264493
1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
CID 102732435
1-[(1R,2R)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
CID 102732433
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile
CID 46876936
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
CID 46876980
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile
CID 155548995
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595077
1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
[(2R,3S,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14076690
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile
CID 54045118

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile?
The IUPAC name of (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile (CID 139114983) is (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile.
What is the SMILES notation for (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile?
The canonical SMILES for (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile is N#Cc1ncn2c1N[C@@H]([C@@H](O)CO)[C@H]1OC(N)=N[C@H]12.
What is the InChIKey of (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile?
The InChIKey is CSICBFUULLSHNE-LKHWLPBLSA-N. The full InChI is InChI=1S/C10H12N6O3/c11-1-4-8-14-6(5(18)2-17)7-9(15-10(12)19-7)16(8)3-13-4/h3,5-7,9,14,17-18H,2H2,(H2,12,15)/t5-,6-,7+,9-/m0/s1.
What are the key properties of (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile?
(2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile has a molecular weight of 264.25 g/mol, XLogP of -1.89, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-4-amino-7-[(1R)-1,2-dihydroxyethyl]-5-oxa-1,3,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-10-carbonitrile is sourced from PubChem (CID 139114983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).