N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C24H34N8O5 — CID 166934069

IUPACN-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCOCC(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)[C@@H](O)C23NC(N)=NC13
InChIInChI=1S/C24H34N8O5/c1-23(2)7-8-37-17-12(5-4-6-13(17)23)20(35)28-15-10-32-22(26)29-14(9-27-16(33)11-36-3)18-24(32,19(15)34)31-21(25)30-18/h4-6,14-15,18-19,34H,7-11H2,1-3H3,(H2,26,29)(H,27,33)(H,28,35)(H3,25,30,31)/t14-,15?,18?,19+,24?/m0/s1
InChIKeyNLIGNAIGFWAWMU-KAGRZCGKSA-N
MW514.59 g/mol
LogP-2.04
Rot. Bonds6

About N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 166934069) has the molecular formula C24H34N8O5 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID166934069
Molecular FormulaC24H34N8O5
Molecular Weight514.59 g/mol
Exact Mass514.27
IUPAC NameN-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCOCC(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)[C@@H](O)C23NC(N)=NC13
InChIInChI=1S/C24H34N8O5/c1-23(2)7-8-37-17-12(5-4-6-13(17)23)20(35)28-15-10-32-22(26)29-14(9-27-16(33)11-36-3)18-24(32,19(15)34)31-21(25)30-18/h4-6,14-15,18-19,34H,7-11H2,1-3H3,(H2,26,29)(H,27,33)(H,28,35)(H3,25,30,31)/t14-,15?,18?,19+,24?/m0/s1
InChIKeyNLIGNAIGFWAWMU-KAGRZCGKSA-N
XLogP-2.04
TPSA188.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide with MolForge

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Related Compounds

N-[(4S,10R)-2,6-diamino-4-[[(3,5-dichlorobenzoyl)amino]methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 163568998
N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
CID 169306465
N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-3-methylpyridine-2-carboxamide
CID 169306541
N-[[(4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-3-carboxamide
CID 169306664
N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306502
N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide
CID 169306619
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,2-difluoropropanoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162694126
N-[[(4S,10R)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridine-2-carboxamide
CID 169306652
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166934198
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(cyclohexanecarbonylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 166933924
N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(5,5-dimethyl-7,8-dihydro-6H-naphthalene-1-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306557
N-[[(3aS,9S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methoxypyridine-2-carboxamide
CID 166934294

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 166934069) is N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is COCC(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)[C@@H](O)C23NC(N)=NC13.
What is the InChIKey of N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is NLIGNAIGFWAWMU-KAGRZCGKSA-N. The full InChI is InChI=1S/C24H34N8O5/c1-23(2)7-8-37-17-12(5-4-6-13(17)23)20(35)28-15-10-32-22(26)29-14(9-27-16(33)11-36-3)18-24(32,19(15)34)31-21(25)30-18/h4-6,14-15,18-19,34H,7-11H2,1-3H3,(H2,26,29)(H,27,33)(H,28,35)(H3,25,30,31)/t14-,15?,18?,19+,24?/m0/s1.
What are the key properties of N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 514.59 g/mol, XLogP of -2.04, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,10R)-2,6-diamino-10-hydroxy-4-[[(2-methoxyacetyl)amino]methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 166934069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).