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

C34H41N7O6 — CID 21308705

IUPAC(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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(NCC(c4ccccc4)c4ccccc4)nc(NC4CC(O)C(O)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C34H41N7O6/c1-4-35-31(44)27-26-28(47-34(2,3)46-26)32(45-27)41-18-37-25-29(39-33(40-30(25)41)38-21-15-23(42)24(43)16-21)36-17-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-24,26-28,32,42-43H,4,15-17H2,1-3H3,(H,35,44)(H2,36,38,39,40)/t21?,23?,24?,26-,27+,28-,32+/m1/s1
InChIKeyIFGRNMWVAQJWFR-NVNYCLGMSA-N
MW643.75 g/mol
LogP2.92
Rot. Bonds10

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

(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 21308705) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID21308705
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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(NCC(c4ccccc4)c4ccccc4)nc(NC4CC(O)C(O)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C34H41N7O6/c1-4-35-31(44)27-26-28(47-34(2,3)46-26)32(45-27)41-18-37-25-29(39-33(40-30(25)41)38-21-15-23(42)24(43)16-21)36-17-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-24,26-28,32,42-43H,4,15-17H2,1-3H3,(H,35,44)(H2,36,38,39,40)/t21?,23?,24?,26-,27+,28-,32+/m1/s1
InChIKeyIFGRNMWVAQJWFR-NVNYCLGMSA-N
XLogP2.92
TPSA164.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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,6aS)-4-[2-[(1-benzylpyrrolidin-3-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308757
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 139693159
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 22972468
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 70347394
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 21308711
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 21308705) is (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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(NCC(c4ccccc4)c4ccccc4)nc(NC4CC(O)C(O)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is IFGRNMWVAQJWFR-NVNYCLGMSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-4-35-31(44)27-26-28(47-34(2,3)46-26)32(45-27)41-18-37-25-29(39-33(40-30(25)41)38-21-15-23(42)24(43)16-21)36-17-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-24,26-28,32,42-43H,4,15-17H2,1-3H3,(H,35,44)(H2,36,38,39,40)/t21?,23?,24?,26-,27+,28-,32+/m1/s1.
What are the key properties of (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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 643.75 g/mol, XLogP of 2.92, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-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 21308705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).