(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

C22H23N5O5 — CID 59373209

IUPAC(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
SMILESO=C(O)[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(CCCCC3)OC12
InChIInChI=1S/C22H23N5O5/c28-21(29)17-15-16(32-22(31-15)9-5-2-6-10-22)20(30-17)27-12-25-14-18(23-11-24-19(14)27)26-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15-17,20H,2,5-6,9-10H2,(H,28,29)(H,23,24,26)/t15?,16-,17-,20+/m0/s1
InChIKeyMKSAVBKBNQVQEL-VZSDVLBXSA-N
MW437.46 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 (PubChem CID 59373209) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59373209
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name(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
SMILESO=C(O)[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(CCCCC3)OC12
InChIInChI=1S/C22H23N5O5/c28-21(29)17-15-16(32-22(31-15)9-5-2-6-10-22)20(30-17)27-12-25-14-18(23-11-24-19(14)27)26-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15-17,20H,2,5-6,9-10H2,(H,28,29)(H,23,24,26)/t15?,16-,17-,20+/m0/s1
InChIKeyMKSAVBKBNQVQEL-VZSDVLBXSA-N
XLogP3.00
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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
(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
[(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
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,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-[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
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
[(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
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H]2OC3(CCCCC3)OC12.
What is the InChIKey of (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?
The InChIKey is MKSAVBKBNQVQEL-VZSDVLBXSA-N. The full InChI is InChI=1S/C22H23N5O5/c28-21(29)17-15-16(32-22(31-15)9-5-2-6-10-22)20(30-17)27-12-25-14-18(23-11-24-19(14)27)26-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15-17,20H,2,5-6,9-10H2,(H,28,29)(H,23,24,26)/t15?,16-,17-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59373209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).