[(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

C16H22N7O5+ — CID 140770028

IUPAC[(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
SMILESNC1=N[C@@H](CO)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)c1ccc(N)cc1)C3(O)O
InChIInChI=1S/C16H21N7O5/c17-8-3-1-7(2-4-8)12(25)28-10-5-23-14(19)20-9(6-24)11-15(23,16(10,26)27)22-13(18)21-11/h1-4,9-11,24,26-27H,5-6,17H2,(H2,19,20)(H3,18,21,22)/p+1/t9-,10-,11-,15-/m0/s1
InChIKeyCNDLUNQDAUDJFC-VEABSNGSSA-O
MW392.40 g/mol
LogP-5.46
Rot. Bonds3

About [(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

[(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 (PubChem CID 140770028) has the molecular formula C16H22N7O5+ and a molecular weight of 392.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140770028
Molecular FormulaC16H22N7O5+
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name[(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
SMILESNC1=N[C@@H](CO)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)c1ccc(N)cc1)C3(O)O
InChIInChI=1S/C16H21N7O5/c17-8-3-1-7(2-4-8)12(25)28-10-5-23-14(19)20-9(6-24)11-15(23,16(10,26)27)22-13(18)21-11/h1-4,9-11,24,26-27H,5-6,17H2,(H2,19,20)(H3,18,21,22)/p+1/t9-,10-,11-,15-/m0/s1
InChIKeyCNDLUNQDAUDJFC-VEABSNGSSA-O
XLogP-5.46
TPSA206.65 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.40
LogP ≤ 5-5.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC1=N[C@@H](CO)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)c1ccc(N)cc1)C3(O)O.
What is the InChIKey of [(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?
The InChIKey is CNDLUNQDAUDJFC-VEABSNGSSA-O. The full InChI is InChI=1S/C16H21N7O5/c17-8-3-1-7(2-4-8)12(25)28-10-5-23-14(19)20-9(6-24)11-15(23,16(10,26)27)22-13(18)21-11/h1-4,9-11,24,26-27H,5-6,17H2,(H2,19,20)(H3,18,21,22)/p+1/t9-,10-,11-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.40 g/mol, XLogP of -5.46, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140770028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).