N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide

C28H36N9O5+ — CID 162694096

IUPACN-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)C23NC(N)=[NH+]C13
InChIInChI=1S/C28H35N9O5/c1-14-6-5-10-31-19(14)23(39)32-12-17-21-27(36-24(29)35-21)28(40,41)18(13-37(27)25(30)33-17)34-22(38)15-7-4-8-16-20(15)42-11-9-26(16,2)3/h4-8,10,17-18,21,40-41H,9,11-13H2,1-3H3,(H2,30,33)(H,32,39)(H,34,38)(H3,29,35,36)/p+1/t17-,18?,21?,27?/m0/s1
InChIKeyKXGTWHRRBHMWEZ-ZCXPMMKJSA-O
MW578.65 g/mol
LogP-3.26
Rot. Bonds5

About N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide

N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide (PubChem CID 162694096) has the molecular formula C28H36N9O5+ and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide
PubChem CID162694096
Molecular FormulaC28H36N9O5+
Molecular Weight578.65 g/mol
Exact Mass578.28
IUPAC NameN-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)C23NC(N)=[NH+]C13
InChIInChI=1S/C28H35N9O5/c1-14-6-5-10-31-19(14)23(39)32-12-17-21-27(36-24(29)35-21)28(40,41)18(13-37(27)25(30)33-17)34-22(38)15-7-4-8-16-20(15)42-11-9-26(16,2)3/h4-8,10,17-18,21,40-41H,9,11-13H2,1-3H3,(H2,30,33)(H,32,39)(H,34,38)(H3,29,35,36)/p+1/t17-,18?,21?,27?/m0/s1
InChIKeyKXGTWHRRBHMWEZ-ZCXPMMKJSA-O
XLogP-3.26
TPSA214.42 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 5-3.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-chlorobenzoyl)amino]methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162694108
N-[[(3aS,4S,10aS)-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-3-ium-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 162694060
N-[(3aS,4S)-2,6-diamino-4-[(diethylcarbamoylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162694147
N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide
CID 162693880
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162693866
N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162694086
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-[[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]pyridazine-3-carboxamide
CID 166934326
2-[3-[[(3aS,4S,10aS)-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-3-ium-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
CID 164845851
N-[[(4S)-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]-4-methylpyrimidine-2-carboxamide
CID 162694078
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,10aR)-2,6-diamino-4-(aminomethyl)-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 166934243

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide (CID 162694096) is N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC[C@@H]1N=C(N)N2CC(NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)C23NC(N)=[NH+]C13.
What is the InChIKey of N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide?
The InChIKey is KXGTWHRRBHMWEZ-ZCXPMMKJSA-O. The full InChI is InChI=1S/C28H35N9O5/c1-14-6-5-10-31-19(14)23(39)32-12-17-21-27(36-24(29)35-21)28(40,41)18(13-37(27)25(30)33-17)34-22(38)15-7-4-8-16-20(15)42-11-9-26(16,2)3/h4-8,10,17-18,21,40-41H,9,11-13H2,1-3H3,(H2,30,33)(H,32,39)(H,34,38)(H3,29,35,36)/p+1/t17-,18?,21?,27?/m0/s1.
What are the key properties of N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide?
N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide has a molecular weight of 578.65 g/mol, XLogP of -3.26, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4S)-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-3-ium-4-yl]methyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 162694096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).