CID 160881085

C13H18BN6O2 — CID 160881085

IUPAC—
SMILESCC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1.[B]
InChIInChI=1S/C13H18N6O2.B/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12;/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16);/b4-3+;/t8-,9-,13-;/m1./s1
InChIKeyGRQKBJHCSAVPIS-QSYDEJDSSA-N
MW301.14 g/mol
LogP0.28
Rot. Bonds3

About CID 160881085

CID 160881085 (PubChem CID 160881085) has the molecular formula C13H18BN6O2 and a molecular weight of 301.14 g/mol.

Molecular Properties

Compound NameCID 160881085
PubChem CID160881085
Molecular FormulaC13H18BN6O2
Molecular Weight301.14 g/mol
Exact Mass301.16
IUPAC Name—
SMILESCC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1.[B]
InChIInChI=1S/C13H18N6O2.B/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12;/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16);/b4-3+;/t8-,9-,13-;/m1./s1
InChIKeyGRQKBJHCSAVPIS-QSYDEJDSSA-N
XLogP0.28
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol
CID 59289225
2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874
butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
CID 71133299
(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269747
3-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
CID 90792997
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
CID 157076906
3-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 138684267
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
CID 15627328
3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139314150
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
3-(aminomethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 146204459

Frequently Asked Questions

What is the IUPAC name of CID 160881085?
The IUPAC name of CID 160881085 (CID 160881085) is not available.
What is the SMILES notation for CID 160881085?
The canonical SMILES for CID 160881085 is CC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1.[B].
What is the InChIKey of CID 160881085?
The InChIKey is GRQKBJHCSAVPIS-QSYDEJDSSA-N. The full InChI is InChI=1S/C13H18N6O2.B/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12;/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16);/b4-3+;/t8-,9-,13-;/m1./s1.
What are the key properties of CID 160881085?
CID 160881085 has a molecular weight of 301.14 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160881085 is sourced from PubChem (CID 160881085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).