(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C15H19FN6O4 — CID 10713923

IUPAC(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NCCF)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C15H19FN6O4/c1-15(2)25-8-9(13(23)18-4-3-16)24-14(10(8)26-15)22-6-21-7-11(17)19-5-20-12(7)22/h5-6,8-10,14H,3-4H2,1-2H3,(H,18,23)(H2,17,19,20)/t8-,9+,10-,14-/m1/s1
InChIKeyHHBOZEMJCUCRPF-QOBXEIRBSA-N
MW366.35 g/mol
LogP-0.09
Rot. Bonds4

About (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 10713923) has the molecular formula C15H19FN6O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID10713923
Molecular FormulaC15H19FN6O4
Molecular Weight366.35 g/mol
Exact Mass366.15
IUPAC Name(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NCCF)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C15H19FN6O4/c1-15(2)25-8-9(13(23)18-4-3-16)24-14(10(8)26-15)22-6-21-7-11(17)19-5-20-12(7)22/h5-6,8-10,14H,3-4H2,1-2H3,(H,18,23)(H2,17,19,20)/t8-,9+,10-,14-/m1/s1
InChIKeyHHBOZEMJCUCRPF-QOBXEIRBSA-N
XLogP-0.09
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Related Compounds

(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
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbothioamide
CID 10642534
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10835603
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
tritert-butyl 10-[2-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 129021879
(3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 138580244
(3aR,4R,6S,6aR)-4-(6-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 126969976
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155051632

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 10713923) is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NCCF)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is HHBOZEMJCUCRPF-QOBXEIRBSA-N. The full InChI is InChI=1S/C15H19FN6O4/c1-15(2)25-8-9(13(23)18-4-3-16)24-14(10(8)26-15)22-6-21-7-11(17)19-5-20-12(7)22/h5-6,8-10,14H,3-4H2,1-2H3,(H,18,23)(H2,17,19,20)/t8-,9+,10-,14-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 366.35 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 10713923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).