(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol

C13H24N6O3 — CID 176545851

IUPAC(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol
SMILESCCO[C@@H]1CN2C(N)=N[C@@H](CO)C3NC(N)=NC32[C@@]1(O)CC
InChIInChI=1S/C13H24N6O3/c1-3-12(21)8(22-4-2)5-19-11(15)16-7(6-20)9-13(12,19)18-10(14)17-9/h7-9,20-21H,3-6H2,1-2H3,(H2,15,16)(H3,14,17,18)/t7-,8+,9?,12+,13?/m0/s1
InChIKeyAMTQAGVVWCLALU-FJMSROHMSA-N
MW312.37 g/mol
LogP-2.48
Rot. Bonds4

About (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol

(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol (PubChem CID 176545851) has the molecular formula C13H24N6O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol.

Molecular Properties

Compound Name(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol
PubChem CID176545851
Molecular FormulaC13H24N6O3
Molecular Weight312.37 g/mol
Exact Mass312.19
IUPAC Name(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol
SMILESCCO[C@@H]1CN2C(N)=N[C@@H](CO)C3NC(N)=NC32[C@@]1(O)CC
InChIInChI=1S/C13H24N6O3/c1-3-12(21)8(22-4-2)5-19-11(15)16-7(6-20)9-13(12,19)18-10(14)17-9/h7-9,20-21H,3-6H2,1-2H3,(H2,15,16)(H3,14,17,18)/t7-,8+,9?,12+,13?/m0/s1
InChIKeyAMTQAGVVWCLALU-FJMSROHMSA-N
XLogP-2.48
TPSA141.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol with MolForge

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Related Compounds

(4R,9S)-2,6-diamino-9-ethoxy-4-(methoxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 118442664
2,6-diamino-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol
CID 74934497
(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
CID 140770045
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,2-dimethylpropanoate
CID 126501371
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] N-phenylcarbamate
CID 118442448
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 126539067
[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate
CID 130334937
[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate
CID 118442634
(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 126501422
[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate
CID 118442682
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate
CID 126501414
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl] 4-aminobenzoate
CID 140770028

Frequently Asked Questions

What is the IUPAC name of (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol?
The IUPAC name of (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol (CID 176545851) is (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol.
What is the SMILES notation for (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol?
The canonical SMILES for (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol is CCO[C@@H]1CN2C(N)=N[C@@H](CO)C3NC(N)=NC32[C@@]1(O)CC.
What is the InChIKey of (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol?
The InChIKey is AMTQAGVVWCLALU-FJMSROHMSA-N. The full InChI is InChI=1S/C13H24N6O3/c1-3-12(21)8(22-4-2)5-19-11(15)16-7(6-20)9-13(12,19)18-10(14)17-9/h7-9,20-21H,3-6H2,1-2H3,(H2,15,16)(H3,14,17,18)/t7-,8+,9?,12+,13?/m0/s1.
What are the key properties of (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol?
(4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol has a molecular weight of 312.37 g/mol, XLogP of -2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,10S)-2,6-diamino-9-ethoxy-10-ethyl-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-10-ol is sourced from PubChem (CID 176545851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).