4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid

C13H20N6O6 — CID 57353668

IUPAC4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid
SMILESNC1=NC2[C@H](COC(=O)CCC(=O)O)N=C(N)N3CCC(O)(O)C23N1
InChIInChI=1S/C13H20N6O6/c14-10-17-9-6(5-25-8(22)2-1-7(20)21)16-11(15)19-4-3-12(23,24)13(9,19)18-10/h6,9,23-24H,1-5H2,(H2,15,16)(H,20,21)(H3,14,17,18)/t6-,9?,13?/m0/s1
InChIKeyYCGDRIMCDVWSLA-MLGTYFKZSA-N
MW356.34 g/mol
LogP-3.54
Rot. Bonds5

About 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid

4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 57353668) has the molecular formula C13H20N6O6 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID57353668
Molecular FormulaC13H20N6O6
Molecular Weight356.34 g/mol
Exact Mass356.14
IUPAC Name4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid
SMILESNC1=NC2[C@H](COC(=O)CCC(=O)O)N=C(N)N3CCC(O)(O)C23N1
InChIInChI=1S/C13H20N6O6/c14-10-17-9-6(5-25-8(22)2-1-7(20)21)16-11(15)19-4-3-12(23,24)13(9,19)18-10/h6,9,23-24H,1-5H2,(H2,15,16)(H,20,21)(H3,14,17,18)/t6-,9?,13?/m0/s1
InChIKeyYCGDRIMCDVWSLA-MLGTYFKZSA-N
XLogP-3.54
TPSA196.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500356.34
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 71752159
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;acetic acid
CID 45055422
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-hexylcarbamate
CID 118485963
1-[[(4S,10aR)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyrrolidine-2,5-dione
CID 146530662
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 126501415
[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)
CID 135900254
[(3aR,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 124514755
1-[[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxy]-N-sulfomethanimidate
CID 102411282
[(3aS,4R,8S,10aS)-2,6-diamino-10,10-dihydroxy-8-(2-hydroxyethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 118441794
[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-methoxysulfonyloxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
CID 126501358
[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl N-[[4-[4-[[[2-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]acetyl]amino]methylcarbamoyl]benzoyl]phenyl]methyl]carbamate
CID 89002516
2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 73001424

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid (CID 57353668) is 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid is NC1=NC2[C@H](COC(=O)CCC(=O)O)N=C(N)N3CCC(O)(O)C23N1.
What is the InChIKey of 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is YCGDRIMCDVWSLA-MLGTYFKZSA-N. The full InChI is InChI=1S/C13H20N6O6/c14-10-17-9-6(5-25-8(22)2-1-7(20)21)16-11(15)19-4-3-12(23,24)13(9,19)18-10/h6,9,23-24H,1-5H2,(H2,15,16)(H,20,21)(H3,14,17,18)/t6-,9?,13?/m0/s1.
What are the key properties of 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 356.34 g/mol, XLogP of -3.54, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 57353668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).