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

C15H19ClN6O4 — CID 14775452

IUPAC(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H19ClN6O4/c1-4-18-12(23)8-7-9(26-15(2,3)25-7)13(24-8)22-5-19-6-10(17)20-14(16)21-11(6)22/h5,7-9,13H,4H2,1-3H3,(H,18,23)(H2,17,20,21)/t7-,8+,9-,13-/m1/s1
InChIKeyCHPHKXXDQSHQKC-LOKDSWTASA-N
MW382.81 g/mol
LogP0.62
Rot. Bonds3

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

(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 14775452) has the molecular formula C15H19ClN6O4 and a molecular weight of 382.81 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-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-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID14775452
Molecular FormulaC15H19ClN6O4
Molecular Weight382.81 g/mol
Exact Mass382.12
IUPAC Name(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H19ClN6O4/c1-4-18-12(23)8-7-9(26-15(2,3)25-7)13(24-8)22-5-19-6-10(17)20-14(16)21-11(6)22/h5,7-9,13H,4H2,1-3H3,(H,18,23)(H2,17,20,21)/t7-,8+,9-,13-/m1/s1
InChIKeyCHPHKXXDQSHQKC-LOKDSWTASA-N
XLogP0.62
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aR)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 46780926
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 95709979
(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,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
CID 58178622
(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
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-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-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 14775452) is (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-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-amino-2-chloropurin-9-yl)-N-ethyl-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-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is CHPHKXXDQSHQKC-LOKDSWTASA-N. The full InChI is InChI=1S/C15H19ClN6O4/c1-4-18-12(23)8-7-9(26-15(2,3)25-7)13(24-8)22-5-19-6-10(17)20-14(16)21-11(6)22/h5,7-9,13H,4H2,1-3H3,(H,18,23)(H2,17,20,21)/t7-,8+,9-,13-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 382.81 g/mol, XLogP of 0.62, 3 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-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 14775452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).