(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine

C14H18N5O3+ — CID 91214278

IUPAC(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine
SMILESCc1nc(N)c2ncn3c2[n+]1C[C@H]1O[C@@H]3C2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H17N5O3/c1-6-17-11(15)8-12-18(6)4-7-9-10(22-14(2,3)21-9)13(20-7)19(12)5-16-8/h5,7,9-10,13,15H,4H2,1-3H3/p+1/t7-,9+,10?,13-/m1/s1
InChIKeyWHHUDOQQVOWWNQ-ZIUXOXTBSA-O
MW304.33 g/mol
LogP0.04
Rot. Bonds

About (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine

(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine (PubChem CID 91214278) has the molecular formula C14H18N5O3+ and a molecular weight of 304.33 g/mol. Its IUPAC name is (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine.

Molecular Properties

Compound Name(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine
PubChem CID91214278
Molecular FormulaC14H18N5O3+
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine
SMILESCc1nc(N)c2ncn3c2[n+]1C[C@H]1O[C@@H]3C2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H17N5O3/c1-6-17-11(15)8-12-18(6)4-7-9-10(22-14(2,3)21-9)13(20-7)19(12)5-16-8/h5,7,9-10,13,15H,4H2,1-3H3/p+1/t7-,9+,10?,13-/m1/s1
InChIKeyWHHUDOQQVOWWNQ-ZIUXOXTBSA-O
XLogP0.04
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine with MolForge

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Related Compounds

9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 10690980
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
CID 58178622
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(1R,13R,14R,18R)-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
CID 15596166
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452
[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 23656772

Frequently Asked Questions

What is the IUPAC name of (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine?
The IUPAC name of (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine (CID 91214278) is (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine.
What is the SMILES notation for (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine?
The canonical SMILES for (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine is Cc1nc(N)c2ncn3c2[n+]1C[C@H]1O[C@@H]3C2OC(C)(C)O[C@H]21.
What is the InChIKey of (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine?
The InChIKey is WHHUDOQQVOWWNQ-ZIUXOXTBSA-O. The full InChI is InChI=1S/C14H17N5O3/c1-6-17-11(15)8-12-18(6)4-7-9-10(22-14(2,3)21-9)13(20-7)19(12)5-16-8/h5,7,9-10,13,15H,4H2,1-3H3/p+1/t7-,9+,10?,13-/m1/s1.
What are the key properties of (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine?
(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine has a molecular weight of 304.33 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine is sourced from PubChem (CID 91214278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).