[(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

C25H23N5O4 — CID 59373240

IUPAC[(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(Cc4ccccc4C3)OC12
InChIInChI=1S/C25H23N5O4/c31-12-18-20-21(34-25(33-20)10-15-6-4-5-7-16(15)11-25)24(32-18)30-14-28-19-22(26-13-27-23(19)30)29-17-8-2-1-3-9-17/h1-9,13-14,18,20-21,24,31H,10-12H2,(H,26,27,29)/t18-,20?,21+,24-/m1/s1
InChIKeyQRVXRWKQFPNZIA-SHAXZFCKSA-N
MW457.49 g/mol
LogP2.74
Rot. Bonds4

About [(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

[(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 (PubChem CID 59373240) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59373240
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name[(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(Cc4ccccc4C3)OC12
InChIInChI=1S/C25H23N5O4/c31-12-18-20-21(34-25(33-20)10-15-6-4-5-7-16(15)11-25)24(32-18)30-14-28-19-22(26-13-27-23(19)30)29-17-8-2-1-3-9-17/h1-9,13-14,18,20-21,24,31H,10-12H2,(H,26,27,29)/t18-,20?,21+,24-/m1/s1
InChIKeyQRVXRWKQFPNZIA-SHAXZFCKSA-N
XLogP2.74
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
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
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(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-[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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(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
[(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
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
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
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-phenylcyclopropyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 15611191
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(Cc4ccccc4C3)OC12.
What is the InChIKey of [(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?
The InChIKey is QRVXRWKQFPNZIA-SHAXZFCKSA-N. The full InChI is InChI=1S/C25H23N5O4/c31-12-18-20-21(34-25(33-20)10-15-6-4-5-7-16(15)11-25)24(32-18)30-14-28-19-22(26-13-27-23(19)30)29-17-8-2-1-3-9-17/h1-9,13-14,18,20-21,24,31H,10-12H2,(H,26,27,29)/t18-,20?,21+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59373240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).