[(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

C27H37N5O4 — CID 59373252

IUPAC[(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12
InChIInChI=1S/C27H37N5O4/c33-12-19-21-22(36-27(35-21)4-2-1-3-5-27)25(34-19)32-15-31-20-23(29-14-30-24(20)32)28-13-26-9-16-6-17(10-26)8-18(7-16)11-26/h14-19,21-22,25,33H,1-13H2,(H,28,29,30)/t16?,17?,18?,19-,21?,22+,25-,26?/m1/s1
InChIKeyAJALBTSTIIPHSH-KCKOZGMUSA-N
MW495.62 g/mol
LogP3.79
Rot. Bonds5

About [(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

[(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 (PubChem CID 59373252) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59373252
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name[(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12
InChIInChI=1S/C27H37N5O4/c33-12-19-21-22(36-27(35-21)4-2-1-3-5-27)25(34-19)32-15-31-20-23(29-14-30-24(20)32)28-13-26-9-16-6-17(10-26)8-18(7-16)11-26/h14-19,21-22,25,33H,1-13H2,(H,28,29,30)/t16?,17?,18?,19-,21?,22+,25-,26?/m1/s1
InChIKeyAJALBTSTIIPHSH-KCKOZGMUSA-N
XLogP3.79
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 22838525
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
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
(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-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is OC[C@H]1O[C@@H](n2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12.
What is the InChIKey of [(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?
The InChIKey is AJALBTSTIIPHSH-KCKOZGMUSA-N. The full InChI is InChI=1S/C27H37N5O4/c33-12-19-21-22(36-27(35-21)4-2-1-3-5-27)25(34-19)32-15-31-20-23(29-14-30-24(20)32)28-13-26-9-16-6-17(10-26)8-18(7-16)11-26/h14-19,21-22,25,33H,1-13H2,(H,28,29,30)/t16?,17?,18?,19-,21?,22+,25-,26?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59373252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).