[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C17H20F2N8O4 — CID 155374792

IUPAC[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCC(F)F)nc(-c3cn[nH]n3)nc21
InChIInChI=1S/C17H20F2N8O4/c1-17(2)30-11-8(5-28)29-16(12(11)31-17)27-6-21-10-14(20-4-9(18)19)23-13(24-15(10)27)7-3-22-26-25-7/h3,6,8-9,11-12,16,28H,4-5H2,1-2H3,(H,20,23,24)(H,22,25,26)/t8-,11-,12-,16-/m1/s1
InChIKeyJMZIQLONOZQHLB-LKGUXBDMSA-N
MW438.40 g/mol
LogP0.70
Rot. Bonds6

About [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 155374792) has the molecular formula C17H20F2N8O4 and a molecular weight of 438.40 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID155374792
Molecular FormulaC17H20F2N8O4
Molecular Weight438.40 g/mol
Exact Mass438.16
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCC(F)F)nc(-c3cn[nH]n3)nc21
InChIInChI=1S/C17H20F2N8O4/c1-17(2)30-11-8(5-28)29-16(12(11)31-17)27-6-21-10-14(20-4-9(18)19)23-13(24-15(10)27)7-3-22-26-25-7/h3,6,8-9,11-12,16,28H,4-5H2,1-2H3,(H,20,23,24)(H,22,25,26)/t8-,11-,12-,16-/m1/s1
InChIKeyJMZIQLONOZQHLB-LKGUXBDMSA-N
XLogP0.70
TPSA145.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
[(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
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(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
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
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
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
[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
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 155374792) is [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(NCC(F)F)nc(-c3cn[nH]n3)nc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is JMZIQLONOZQHLB-LKGUXBDMSA-N. The full InChI is InChI=1S/C17H20F2N8O4/c1-17(2)30-11-8(5-28)29-16(12(11)31-17)27-6-21-10-14(20-4-9(18)19)23-13(24-15(10)27)7-3-22-26-25-7/h3,6,8-9,11-12,16,28H,4-5H2,1-2H3,(H,20,23,24)(H,22,25,26)/t8-,11-,12-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 438.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-(2,2-difluoroethylamino)-2-(2H-triazol-4-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 155374792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).