[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid

C11H19N7O7S — CID 11696844

IUPAC[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
SMILESC[C@@]12NC(N)=N[C@]13N(CCC3(O)O)C(N)=N[C@H]2COC(=O)NS(=O)(=O)O
InChIInChI=1S/C11H19N7O7S/c1-9-5(4-25-8(19)17-26(22,23)24)14-7(13)18-3-2-10(20,21)11(9,18)16-6(12)15-9/h5,20-21H,2-4H2,1H3,(H2,13,14)(H,17,19)(H3,12,15,16)(H,22,23,24)/t5-,9-,11-/m0/s1
InChIKeyGRFGXSVWUFIAPT-WCHZAOPHSA-N
MW393.38 g/mol
LogP-4.03
Rot. Bonds3

About [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid

[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid (PubChem CID 11696844) has the molecular formula C11H19N7O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid.

Molecular Properties

Compound Name[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
PubChem CID11696844
Molecular FormulaC11H19N7O7S
Molecular Weight393.38 g/mol
Exact Mass393.11
IUPAC Name[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
SMILESC[C@@]12NC(N)=N[C@]13N(CCC3(O)O)C(N)=N[C@H]2COC(=O)NS(=O)(=O)O
InChIInChI=1S/C11H19N7O7S/c1-9-5(4-25-8(19)17-26(22,23)24)14-7(13)18-3-2-10(20,21)11(9,18)16-6(12)15-9/h5,20-21H,2-4H2,1H3,(H2,13,14)(H,17,19)(H3,12,15,16)(H,22,23,24)/t5-,9-,11-/m0/s1
InChIKeyGRFGXSVWUFIAPT-WCHZAOPHSA-N
XLogP-4.03
TPSA225.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500393.38
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid?
The IUPAC name of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid (CID 11696844) is [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid.
What is the SMILES notation for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid?
The canonical SMILES for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid is C[C@@]12NC(N)=N[C@]13N(CCC3(O)O)C(N)=N[C@H]2COC(=O)NS(=O)(=O)O.
What is the InChIKey of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid?
The InChIKey is GRFGXSVWUFIAPT-WCHZAOPHSA-N. The full InChI is InChI=1S/C11H19N7O7S/c1-9-5(4-25-8(19)17-26(22,23)24)14-7(13)18-3-2-10(20,21)11(9,18)16-6(12)15-9/h5,20-21H,2-4H2,1H3,(H2,13,14)(H,17,19)(H3,12,15,16)(H,22,23,24)/t5-,9-,11-/m0/s1.
What are the key properties of [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid?
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid has a molecular weight of 393.38 g/mol, XLogP of -4.03, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a-methyl-3,4,8,9-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid is sourced from PubChem (CID 11696844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).