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

C23H32N6O5 — CID 46836549

IUPAC1-[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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]21)NC1CCCCC1
InChIInChI=1S/C23H32N6O5/c30-11-15-17-18(34-23(33-17)9-5-2-6-10-23)21(32-15)29-13-26-16-19(24-12-25-20(16)29)28-22(31)27-14-7-3-1-4-8-14/h12-15,17-18,21,30H,1-11H2,(H2,24,25,27,28,31)/t15-,17-,18-,21-/m1/s1
InChIKeyFAZWLMCRQUTZNL-QTQZEZTPSA-N
MW472.55 g/mol
LogP2.61
Rot. Bonds4

About 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

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 (PubChem CID 46836549) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46836549
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name1-[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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]21)NC1CCCCC1
InChIInChI=1S/C23H32N6O5/c30-11-15-17-18(34-23(33-17)9-5-2-6-10-23)21(32-15)29-13-26-16-19(24-12-25-20(16)29)28-22(31)27-14-7-3-1-4-8-14/h12-15,17-18,21,30H,1-11H2,(H2,24,25,27,28,31)/t15-,17-,18-,21-/m1/s1
InChIKeyFAZWLMCRQUTZNL-QTQZEZTPSA-N
XLogP2.61
TPSA132.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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
[(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
[(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
(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
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
[(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
(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
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
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]21)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FAZWLMCRQUTZNL-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H32N6O5/c30-11-15-17-18(34-23(33-17)9-5-2-6-10-23)21(32-15)29-13-26-16-19(24-12-25-20(16)29)28-22(31)27-14-7-3-1-4-8-14/h12-15,17-18,21,30H,1-11H2,(H2,24,25,27,28,31)/t15-,17-,18-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46836549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).