(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid

C26H28N6O6 — CID 46836702

IUPAC(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H]2OC3(Cc4ccccc4C3)O[C@H]21)NC1CCCCC1
InChIInChI=1S/C26H28N6O6/c33-24(34)20-18-19(38-26(37-18)10-14-6-4-5-7-15(14)11-26)23(36-20)32-13-29-17-21(27-12-28-22(17)32)31-25(35)30-16-8-2-1-3-9-16/h4-7,12-13,16,18-20,23H,1-3,8-11H2,(H,33,34)(H2,27,28,30,31,35)/t18-,19+,20-,23+/m0/s1
InChIKeyZSWXJJXEAIXFAS-FAKFISEUSA-N
MW520.55 g/mol
LogP2.54
Rot. Bonds4

About (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid

(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid (PubChem CID 46836702) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid.

Molecular Properties

Compound Name(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid
PubChem CID46836702
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H]2OC3(Cc4ccccc4C3)O[C@H]21)NC1CCCCC1
InChIInChI=1S/C26H28N6O6/c33-24(34)20-18-19(38-26(37-18)10-14-6-4-5-7-15(14)11-26)23(36-20)32-13-29-17-21(27-12-28-22(17)32)31-25(35)30-16-8-2-1-3-9-16/h4-7,12-13,16,18-20,23H,1-3,8-11H2,(H,33,34)(H2,27,28,30,31,35)/t18-,19+,20-,23+/m0/s1
InChIKeyZSWXJJXEAIXFAS-FAKFISEUSA-N
XLogP2.54
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid with MolForge

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Related Compounds

1-[9-[(4R,6S,6aR)-6-acetylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-yl]-3-cyclohexylurea
CID 59373215
1-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-yl]-3-cyclohexylurea
CID 46836549
(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
1-(1-adamantyl)-3-[9-[(4'R,6'R)-6'-(hydroxymethyl)spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-4'-yl]purin-6-yl]urea
CID 70882151
[(3'aS,4'R,6'R)-4'-(6-anilinopurin-9-yl)spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methanol
CID 59373240
[(4'R,6'R)-4'-(6-anilinopurin-9-yl)spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methanol
CID 70882185
[(4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
CID 70882198
(4R,6S)-4-[6-(cyclohexylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 70882161
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
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid
CID 91528267

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The IUPAC name of (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid (CID 46836702) is (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid.
What is the SMILES notation for (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The canonical SMILES for (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@H]2OC3(Cc4ccccc4C3)O[C@H]21)NC1CCCCC1.
What is the InChIKey of (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The InChIKey is ZSWXJJXEAIXFAS-FAKFISEUSA-N. The full InChI is InChI=1S/C26H28N6O6/c33-24(34)20-18-19(38-26(37-18)10-14-6-4-5-7-15(14)11-26)23(36-20)32-13-29-17-21(27-12-28-22(17)32)31-25(35)30-16-8-2-1-3-9-16/h4-7,12-13,16,18-20,23H,1-3,8-11H2,(H,33,34)(H2,27,28,30,31,35)/t18-,19+,20-,23+/m0/s1.
What are the key properties of (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid?
(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid is sourced from PubChem (CID 46836702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).