1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol

C20H21Cl2N5O4 — CID 155169688

IUPAC1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H21Cl2N5O4/c1-19(2)30-13-14(31-19)18(27-8-26-12-16(23)24-7-25-17(12)27)29-15(13)20(3,28)9-4-5-10(21)11(22)6-9/h4-8,13-15,18,28H,1-3H3,(H2,23,24,25)/t13-,14+,15-,18+,20?/m0/s1
InChIKeyUUCOJTLYIDQUDA-GVSIQAFYSA-N
MW466.33 g/mol
LogP3.04
Rot. Bonds3

About 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol

1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol (PubChem CID 155169688) has the molecular formula C20H21Cl2N5O4 and a molecular weight of 466.33 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol
PubChem CID155169688
Molecular FormulaC20H21Cl2N5O4
Molecular Weight466.33 g/mol
Exact Mass465.10
IUPAC Name1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H21Cl2N5O4/c1-19(2)30-13-14(31-19)18(27-8-26-12-16(23)24-7-25-17(12)27)29-15(13)20(3,28)9-4-5-10(21)11(22)6-9/h4-8,13-15,18,28H,1-3H3,(H2,23,24,25)/t13-,14+,15-,18+,20?/m0/s1
InChIKeyUUCOJTLYIDQUDA-GVSIQAFYSA-N
XLogP3.04
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol with MolForge

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Related Compounds

[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
(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
(3aR,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 78319242
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
1-[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-chloro-2-hydroxyethanone
CID 54214244
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
(2R)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetamide
CID 10641578
(2S)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetic acid
CID 97305094

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol?
The IUPAC name of 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol (CID 155169688) is 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol?
The InChIKey is UUCOJTLYIDQUDA-GVSIQAFYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O4/c1-19(2)30-13-14(31-19)18(27-8-26-12-16(23)24-7-25-17(12)27)29-15(13)20(3,28)9-4-5-10(21)11(22)6-9/h4-8,13-15,18,28H,1-3H3,(H2,23,24,25)/t13-,14+,15-,18+,20?/m0/s1.
What are the key properties of 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol?
1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol has a molecular weight of 466.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 155169688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).