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

C24H32N6O5 — CID 59373215

IUPAC1-[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
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)C2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C24H32N6O5/c1-14(31)17-18-19(35-24(34-18)10-6-3-7-11-24)22(33-17)30-13-27-16-20(25-12-26-21(16)30)29-23(32)28-15-8-4-2-5-9-15/h12-13,15,17-19,22H,2-11H2,1H3,(H2,25,26,28,29,32)/t17-,18+,19?,22-/m1/s1
InChIKeyDCCSVVHFKRBJQR-JVXMTQNBSA-N
MW484.56 g/mol
LogP3.21
Rot. Bonds4

About 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

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 (PubChem CID 59373215) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59373215
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name1-[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
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)C2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C24H32N6O5/c1-14(31)17-18-19(35-24(34-18)10-6-3-7-11-24)22(33-17)30-13-27-16-20(25-12-26-21(16)30)29-23(32)28-15-8-4-2-5-9-15/h12-13,15,17-19,22H,2-11H2,1H3,(H2,25,26,28,29,32)/t17-,18+,19?,22-/m1/s1
InChIKeyDCCSVVHFKRBJQR-JVXMTQNBSA-N
XLogP3.21
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[(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
(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
(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
(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
[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,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 158477795
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
(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836486
[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
CID 59812499
(3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836485
(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11273532
[(3aS,4R,6R)-4-[6-(1-adamantylmethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol
CID 59373252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)C2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is DCCSVVHFKRBJQR-JVXMTQNBSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-14(31)17-18-19(35-24(34-18)10-6-3-7-11-24)22(33-17)30-13-27-16-20(25-12-26-21(16)30)29-23(32)28-15-8-4-2-5-9-15/h12-13,15,17-19,22H,2-11H2,1H3,(H2,25,26,28,29,32)/t17-,18+,19?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.56 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59373215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).