(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

C26H28N8O6 — CID 69195028

IUPAC(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCc1ccc(C2(c3nc(NC4CCOC4)c4ncn([C@@H]5O[C@H](C(=O)O)[C@@H]6OC(C)(C)O[C@H]65)c4n3)C=NN=N2)cc1
InChIInChI=1S/C26H28N8O6/c1-13-4-6-14(7-5-13)26(11-28-33-32-26)24-30-20(29-15-8-9-37-10-15)16-21(31-24)34(12-27-16)22-18-17(19(38-22)23(35)36)39-25(2,3)40-18/h4-7,11-12,15,17-19,22H,8-10H2,1-3H3,(H,35,36)(H,29,30,31)/t15?,17-,18-,19+,22-,26?/m1/s1
InChIKeyWPWRNFMCZSJLBF-RKAAONEPSA-N
MW548.56 g/mol
LogP2.53
Rot. Bonds6

About (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (PubChem CID 69195028) has the molecular formula C26H28N8O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
PubChem CID69195028
Molecular FormulaC26H28N8O6
Molecular Weight548.56 g/mol
Exact Mass548.21
IUPAC Name(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCc1ccc(C2(c3nc(NC4CCOC4)c4ncn([C@@H]5O[C@H](C(=O)O)[C@@H]6OC(C)(C)O[C@H]65)c4n3)C=NN=N2)cc1
InChIInChI=1S/C26H28N8O6/c1-13-4-6-14(7-5-13)26(11-28-33-32-26)24-30-20(29-15-8-9-37-10-15)16-21(31-24)34(12-27-16)22-18-17(19(38-22)23(35)36)39-25(2,3)40-18/h4-7,11-12,15,17-19,22H,8-10H2,1-3H3,(H,35,36)(H,29,30,31)/t15?,17-,18-,19+,22-,26?/m1/s1
InChIKeyWPWRNFMCZSJLBF-RKAAONEPSA-N
XLogP2.53
TPSA166.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155369667
(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
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
(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
(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,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
CID 143334721
(2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide
CID 140511777
(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308705
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
(3aS,4R,6S)-4-(6-anilinopurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxylic acid
CID 59373209
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
CID 134534202

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (CID 69195028) is (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is Cc1ccc(C2(c3nc(NC4CCOC4)c4ncn([C@@H]5O[C@H](C(=O)O)[C@@H]6OC(C)(C)O[C@H]65)c4n3)C=NN=N2)cc1.
What is the InChIKey of (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The InChIKey is WPWRNFMCZSJLBF-RKAAONEPSA-N. The full InChI is InChI=1S/C26H28N8O6/c1-13-4-6-14(7-5-13)26(11-28-33-32-26)24-30-20(29-15-8-9-37-10-15)16-21(31-24)34(12-27-16)22-18-17(19(38-22)23(35)36)39-25(2,3)40-18/h4-7,11-12,15,17-19,22H,8-10H2,1-3H3,(H,35,36)(H,29,30,31)/t15?,17-,18-,19+,22-,26?/m1/s1.
What are the key properties of (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid has a molecular weight of 548.56 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 69195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).