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

C30H34N6O5 — CID 70882151

IUPAC1-(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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OC3(Cc4ccccc4C3)OC21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34N6O5/c37-13-21-23-24(41-30(40-23)11-19-3-1-2-4-20(19)12-30)27(39-21)36-15-33-22-25(31-14-32-26(22)36)34-28(38)35-29-8-16-5-17(9-29)7-18(6-16)10-29/h1-4,14-18,21,23-24,27,37H,5-13H2,(H2,31,32,34,35,38)/t16?,17?,18?,21-,23?,24?,27-,29?/m1/s1
InChIKeyFXNIDMCKJINMHT-RFYMIXKASA-N
MW558.64 g/mol
LogP3.09
Rot. Bonds4

About 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

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 (PubChem CID 70882151) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID70882151
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Name1-(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
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OC3(Cc4ccccc4C3)OC21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34N6O5/c37-13-21-23-24(41-30(40-23)11-19-3-1-2-4-20(19)12-30)27(39-21)36-15-33-22-25(31-14-32-26(22)36)34-28(38)35-29-8-16-5-17(9-29)7-18(6-16)10-29/h1-4,14-18,21,23-24,27,37H,5-13H2,(H2,31,32,34,35,38)/t16?,17?,18?,21-,23?,24?,27-,29?/m1/s1
InChIKeyFXNIDMCKJINMHT-RFYMIXKASA-N
XLogP3.09
TPSA132.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[(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
(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-[(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
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-adamantylmethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol
CID 59373252
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
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OC3(Cc4ccccc4C3)OC21)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is FXNIDMCKJINMHT-RFYMIXKASA-N. The full InChI is InChI=1S/C30H34N6O5/c37-13-21-23-24(41-30(40-23)11-19-3-1-2-4-20(19)12-30)27(39-21)36-15-33-22-25(31-14-32-26(22)36)34-28(38)35-29-8-16-5-17(9-29)7-18(6-16)10-29/h1-4,14-18,21,23-24,27,37H,5-13H2,(H2,31,32,34,35,38)/t16?,17?,18?,21-,23?,24?,27-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.64 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70882151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).