(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate

C21H40N8O4 — CID 136653134

IUPAC(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate
SMILESCCCCC/N=C1\NC(COC(=O)NCCCCCCN)C2N=C(N)NC23N1CCC3(O)O
InChIInChI=1S/C21H40N8O4/c1-2-3-7-11-24-18-26-15(14-33-19(30)25-12-8-5-4-6-10-22)16-21(28-17(23)27-16)20(31,32)9-13-29(18)21/h15-16,31-32H,2-14,22H2,1H3,(H,24,26)(H,25,30)(H3,23,27,28)
InChIKeyKDFCGPDLRIHLBU-UHFFFAOYSA-N
MW468.60 g/mol
LogP-0.88
Rot. Bonds12

About (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate

(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate (PubChem CID 136653134) has the molecular formula C21H40N8O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate.

Molecular Properties

Compound Name(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate
PubChem CID136653134
Molecular FormulaC21H40N8O4
Molecular Weight468.60 g/mol
Exact Mass468.32
IUPAC Name(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate
SMILESCCCCC/N=C1\NC(COC(=O)NCCCCCCN)C2N=C(N)NC23N1CCC3(O)O
InChIInChI=1S/C21H40N8O4/c1-2-3-7-11-24-18-26-15(14-33-19(30)25-12-8-5-4-6-10-22)16-21(28-17(23)27-16)20(31,32)9-13-29(18)21/h15-16,31-32H,2-14,22H2,1H3,(H,24,26)(H,25,30)(H3,23,27,28)
InChIKeyKDFCGPDLRIHLBU-UHFFFAOYSA-N
XLogP-0.88
TPSA182.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate?
The IUPAC name of (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate (CID 136653134) is (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate.
What is the SMILES notation for (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate?
The canonical SMILES for (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate is CCCCC/N=C1\NC(COC(=O)NCCCCCCN)C2N=C(N)NC23N1CCC3(O)O.
What is the InChIKey of (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate?
The InChIKey is KDFCGPDLRIHLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O4/c1-2-3-7-11-24-18-26-15(14-33-19(30)25-12-8-5-4-6-10-22)16-21(28-17(23)27-16)20(31,32)9-13-29(18)21/h15-16,31-32H,2-14,22H2,1H3,(H,24,26)(H,25,30)(H3,23,27,28).
What are the key properties of (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate?
(2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate has a molecular weight of 468.60 g/mol, XLogP of -0.88, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-10,10-dihydroxy-6-pentylimino-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl)methyl N-(6-aminohexyl)carbamate is sourced from PubChem (CID 136653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).