(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C19H20N6O5 — CID 171422268

IUPAC(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(=O)[nH]c(-c4ccccn4)nc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H20N6O5/c1-19(2)29-11-12(17(27)20-3)28-18(13(11)30-19)25-8-22-10-15(25)23-14(24-16(10)26)9-6-4-5-7-21-9/h4-8,11-13,18H,1-3H3,(H,20,27)(H,23,24,26)/t11-,12+,13-,18?/m1/s1
InChIKeyREYDZAPCBKIMCX-RAFRKUIKSA-N
MW412.41 g/mol
LogP0.35
Rot. Bonds3

About (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 171422268) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID171422268
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(=O)[nH]c(-c4ccccn4)nc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H20N6O5/c1-19(2)29-11-12(17(27)20-3)28-18(13(11)30-19)25-8-22-10-15(25)23-14(24-16(10)26)9-6-4-5-7-21-9/h4-8,11-13,18H,1-3H3,(H,20,27)(H,23,24,26)/t11-,12+,13-,18?/m1/s1
InChIKeyREYDZAPCBKIMCX-RAFRKUIKSA-N
XLogP0.35
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-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)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374866
(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155369667
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium
CID 136634944
(3aR,4R,6S,6aS)-4-[2-cyano-6-(ethylamino)purin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 58085632
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
(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
[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
CID 135915264
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
(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
(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,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 171422268) is (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CNC(=O)[C@H]1OC(n2cnc3c(=O)[nH]c(-c4ccccn4)nc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is REYDZAPCBKIMCX-RAFRKUIKSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-19(2)29-11-12(17(27)20-3)28-18(13(11)30-19)25-8-22-10-15(25)23-14(24-16(10)26)9-6-4-5-7-21-9/h4-8,11-13,18H,1-3H3,(H,20,27)(H,23,24,26)/t11-,12+,13-,18?/m1/s1.
What are the key properties of (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 171422268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).