N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide

C27H40N9O3+ — CID 169306565

IUPACN-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)C4CCCC5CCCCC54)[C@@H](O)C34NC(N)=[NH+]C24)nc1
InChIInChI=1S/C27H39N9O3/c1-14-9-10-18(30-11-14)24(39)31-12-19-21-27(35-25(28)34-21)22(37)20(13-36(27)26(29)33-19)32-23(38)17-8-4-6-15-5-2-3-7-16(15)17/h9-11,15-17,19-22,37H,2-8,12-13H2,1H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/p+1/t15?,16?,17?,19-,20?,21?,22+,27?/m0/s1
InChIKeySQRCADYNFDJFPF-OQXMQPTGSA-O
MW538.68 g/mol
LogP-2.35
Rot. Bonds5

About N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide

N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide (PubChem CID 169306565) has the molecular formula C27H40N9O3+ and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
PubChem CID169306565
Molecular FormulaC27H40N9O3+
Molecular Weight538.68 g/mol
Exact Mass538.32
IUPAC NameN-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)C4CCCC5CCCCC54)[C@@H](O)C34NC(N)=[NH+]C24)nc1
InChIInChI=1S/C27H39N9O3/c1-14-9-10-18(30-11-14)24(39)31-12-19-21-27(35-25(28)34-21)22(37)20(13-36(27)26(29)33-19)32-23(38)17-8-4-6-15-5-2-3-7-16(15)17/h9-11,15-17,19-22,37H,2-8,12-13H2,1H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/p+1/t15?,16?,17?,19-,20?,21?,22+,27?/m0/s1
InChIKeySQRCADYNFDJFPF-OQXMQPTGSA-O
XLogP-2.35
TPSA184.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide (CID 169306565) is N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide is Cc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)C4CCCC5CCCCC54)[C@@H](O)C34NC(N)=[NH+]C24)nc1.
What is the InChIKey of N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide?
The InChIKey is SQRCADYNFDJFPF-OQXMQPTGSA-O. The full InChI is InChI=1S/C27H39N9O3/c1-14-9-10-18(30-11-14)24(39)31-12-19-21-27(35-25(28)34-21)22(37)20(13-36(27)26(29)33-19)32-23(38)17-8-4-6-15-5-2-3-7-16(15)17/h9-11,15-17,19-22,37H,2-8,12-13H2,1H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/p+1/t15?,16?,17?,19-,20?,21?,22+,27?/m0/s1.
What are the key properties of N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide?
N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of -2.35, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4S,10R)-9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonylamino)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 169306565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).