[(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

C10H18N7O6+ — CID 171119754

IUPAC[(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
SMILESNC(=O)OC[C@@H]1NC(N)=[N+]2CC(O)(O)C(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H7,11,12,13,14,15,16,18)/p+1/t3-,4-,9-/m0/s1
InChIKeyYBDMVZPVLTZOQU-GWWBTZNMSA-O
MW332.30 g/mol
LogP-6.26
Rot. Bonds2

About [(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

[(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 (PubChem CID 171119754) has the molecular formula C10H18N7O6+ and a molecular weight of 332.30 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171119754
Molecular FormulaC10H18N7O6+
Molecular Weight332.30 g/mol
Exact Mass332.13
IUPAC Name[(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
SMILESNC(=O)OC[C@@H]1NC(N)=[N+]2CC(O)(O)C(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H7,11,12,13,14,15,16,18)/p+1/t3-,4-,9-/m0/s1
InChIKeyYBDMVZPVLTZOQU-GWWBTZNMSA-O
XLogP-6.26
TPSA224.71 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500332.30
LogP ≤ 5-6.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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-9,9,10,10-tetrahydroxy-3a,4,5,8-tetrahydro-1H-pyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate with MolForge

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Related Compounds

[(4R,8S)-2,6-diamino-10,10-dihydroxy-8-methyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
CID 140769976
[(3aS,4R,8S,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-8-propyl-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
CID 140712549
[(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
(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,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,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,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,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,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate
CID 147649272
[(3aS,4S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl] 2,3-difluorobenzoate
CID 159992262
[(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
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl]methyl N-hydroxycarbamate
CID 100935337

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC(=O)OC[C@@H]1NC(N)=[N+]2CC(O)(O)C(O)(O)[C@@]23NC(N)=N[C@@H]13.
What is the InChIKey of [(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?
The InChIKey is YBDMVZPVLTZOQU-GWWBTZNMSA-O. The full InChI is InChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H7,11,12,13,14,15,16,18)/p+1/t3-,4-,9-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 332.30 g/mol, XLogP of -6.26, 2 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).