(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol

C9H17N6O4+ — CID 136846911

IUPAC(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol
SMILESNC1=N[C@H]2[C@H](CO)N(O)C(N)=[N+]3CCC(O)(O)[C@]23N1
InChIInChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/p+1/t4-,5-,9-/m0/s1
InChIKeyKUMXVBFFVVLQFX-PJPYAQQDSA-O
MW273.27 g/mol
LogP-4.55
Rot. Bonds1

About (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol

(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol (PubChem CID 136846911) has the molecular formula C9H17N6O4+ and a molecular weight of 273.27 g/mol. Its IUPAC name is (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol.

Molecular Properties

Compound Name(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol
PubChem CID136846911
Molecular FormulaC9H17N6O4+
Molecular Weight273.27 g/mol
Exact Mass273.13
IUPAC Name(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol
SMILESNC1=N[C@H]2[C@H](CO)N(O)C(N)=[N+]3CCC(O)(O)[C@]23N1
InChIInChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/p+1/t4-,5-,9-/m0/s1
InChIKeyKUMXVBFFVVLQFX-PJPYAQQDSA-O
XLogP-4.55
TPSA163.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.27
LogP ≤ 5-4.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
CID 136801529
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl pyrrolidine-1-carboxylate
CID 140712530
2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CID 73001424
[(3aS)-2-amino-5-hydroxy-6-imino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
CID 137495444
(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
2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol
CID 58611746
[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate
CID 132583453
[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3a,4,5,8-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
CID 171119754
(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
[(3aS,4R,9R,10aS)-2,6-diamino-5,10,10-trihydroxy-4-(hydroxymethyl)-1,3a,4,6,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] hydrogen sulfate
CID 100990933
[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate
CID 135857196
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate;dihydrochloride
CID 137199647

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol?
The IUPAC name of (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol (CID 136846911) is (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol.
What is the SMILES notation for (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol?
The canonical SMILES for (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol is NC1=N[C@H]2[C@H](CO)N(O)C(N)=[N+]3CCC(O)(O)[C@]23N1.
What is the InChIKey of (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol?
The InChIKey is KUMXVBFFVVLQFX-PJPYAQQDSA-O. The full InChI is InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/p+1/t4-,5-,9-/m0/s1.
What are the key properties of (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol?
(3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol has a molecular weight of 273.27 g/mol, XLogP of -4.55, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,10aS)-2,6-diamino-5-hydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-10,10-diol is sourced from PubChem (CID 136846911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).