(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

C20H26N6O4 — CID 10835603

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1C[C@@H]3CC[C@H]1C3)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H26N6O4/c1-20(2)29-13-14(18(27)25-11-6-9-3-4-10(11)5-9)28-19(15(13)30-20)26-8-24-12-16(21)22-7-23-17(12)26/h7-11,13-15,19H,3-6H2,1-2H3,(H,25,27)(H2,21,22,23)/t9-,10+,11?,13-,14+,15-,19-/m1/s1
InChIKeyUEFZILCMWTXOOP-VVXDBSHOSA-N
MW414.47 g/mol
LogP1.13
Rot. Bonds3

About (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

(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 (PubChem CID 10835603) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10835603
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1C[C@@H]3CC[C@H]1C3)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H26N6O4/c1-20(2)29-13-14(18(27)25-11-6-9-3-4-10(11)5-9)28-19(15(13)30-20)26-8-24-12-16(21)22-7-23-17(12)26/h7-11,13-15,19H,3-6H2,1-2H3,(H,25,27)(H2,21,22,23)/t9-,10+,11?,13-,14+,15-,19-/m1/s1
InChIKeyUEFZILCMWTXOOP-VVXDBSHOSA-N
XLogP1.13
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 54358585
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
(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
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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1C[C@@H]3CC[C@H]1C3)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is UEFZILCMWTXOOP-VVXDBSHOSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-20(2)29-13-14(18(27)25-11-6-9-3-4-10(11)5-9)28-19(15(13)30-20)26-8-24-12-16(21)22-7-23-17(12)26/h7-11,13-15,19H,3-6H2,1-2H3,(H,25,27)(H2,21,22,23)/t9-,10+,11?,13-,14+,15-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.47 g/mol, XLogP of 1.13, 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-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 is sourced from PubChem (CID 10835603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).