[(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

C11H20N7O4+ — CID 140769976

IUPAC[(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
SMILESC[C@H]1CC(O)(O)C23NC(N)=NC2[C@H](COC(N)=O)NC(N)=[N+]13
InChIInChI=1S/C11H19N7O4/c1-4-2-10(20,21)11-6(16-7(12)17-11)5(3-22-9(14)19)15-8(13)18(4)11/h4-6,20-21H,2-3H2,1H3,(H7,12,13,14,15,16,17,19)/p+1/t4-,5-,6?,11?/m0/s1
InChIKeyBENLTROZLJCKIP-CIRGABPHSA-O
MW314.33 g/mol
LogP-4.16
Rot. Bonds2

About [(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

[(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 (PubChem CID 140769976) has the molecular formula C11H20N7O4+ and a molecular weight of 314.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140769976
Molecular FormulaC11H20N7O4+
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Name[(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
SMILESC[C@H]1CC(O)(O)C23NC(N)=NC2[C@H](COC(N)=O)NC(N)=[N+]13
InChIInChI=1S/C11H19N7O4/c1-4-2-10(20,21)11-6(16-7(12)17-11)5(3-22-9(14)19)15-8(13)18(4)11/h4-6,20-21H,2-3H2,1H3,(H7,12,13,14,15,16,17,19)/p+1/t4-,5-,6?,11?/m0/s1
InChIKeyBENLTROZLJCKIP-CIRGABPHSA-O
XLogP-4.16
TPSA184.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-4.16
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1CC(O)(O)C23NC(N)=NC2[C@H](COC(N)=O)NC(N)=[N+]13.
What is the InChIKey of [(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?
The InChIKey is BENLTROZLJCKIP-CIRGABPHSA-O. The full InChI is InChI=1S/C11H19N7O4/c1-4-2-10(20,21)11-6(16-7(12)17-11)5(3-22-9(14)19)15-8(13)18(4)11/h4-6,20-21H,2-3H2,1H3,(H7,12,13,14,15,16,17,19)/p+1/t4-,5-,6?,11?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 314.33 g/mol, XLogP of -4.16, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140769976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).