(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid

C20H25N7O4 — CID 142446600

IUPAC(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid
SMILESNC1=NC2C(C(=O)O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)C23N1
InChIInChI=1S/C20H25N7O4/c21-18-25-14-13(17(30)31)24-19(22)27-8-12(15(28)20(14,27)26-18)23-16(29)11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7,12-15,28H,1-2,4,6,8H2,(H2,22,24)(H,23,29)(H,30,31)(H3,21,25,26)/t12?,13?,14?,15-,20?/m1/s1
InChIKeyBWSZQIPJTMYSSR-NSOUWEPUSA-N
MW427.47 g/mol
LogP-1.90
Rot. Bonds3

About (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid

(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid (PubChem CID 142446600) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid.

Molecular Properties

Compound Name(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid
PubChem CID142446600
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid
SMILESNC1=NC2C(C(=O)O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)C23N1
InChIInChI=1S/C20H25N7O4/c21-18-25-14-13(17(30)31)24-19(22)27-8-12(15(28)20(14,27)26-18)23-16(29)11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7,12-15,28H,1-2,4,6,8H2,(H2,22,24)(H,23,29)(H,30,31)(H3,21,25,26)/t12?,13?,14?,15-,20?/m1/s1
InChIKeyBWSZQIPJTMYSSR-NSOUWEPUSA-N
XLogP-1.90
TPSA178.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 5-1.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid with MolForge

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Related Compounds

N-[(10R,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 163637463
N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide
CID 169306527
N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N-methylpyridine-2-carboxamide
CID 169306467
N-[[(4S,10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-6-ethylpyridazine-3-carboxamide
CID 169306378
(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide
CID 166855396
N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
CID 169306567
N-[2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 166717467
N-[2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-9H-fluorene-4-carboxamide
CID 166717475
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-[(4S,9S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-phenylbenzamide
CID 145288238
2,3-dichloro-N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]benzamide
CID 166717395
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

Frequently Asked Questions

What is the IUPAC name of (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid?
The IUPAC name of (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid (CID 142446600) is (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid.
What is the SMILES notation for (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid?
The canonical SMILES for (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid is NC1=NC2C(C(=O)O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)C23N1.
What is the InChIKey of (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid?
The InChIKey is BWSZQIPJTMYSSR-NSOUWEPUSA-N. The full InChI is InChI=1S/C20H25N7O4/c21-18-25-14-13(17(30)31)24-19(22)27-8-12(15(28)20(14,27)26-18)23-16(29)11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7,12-15,28H,1-2,4,6,8H2,(H2,22,24)(H,23,29)(H,30,31)(H3,21,25,26)/t12?,13?,14?,15-,20?/m1/s1.
What are the key properties of (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid?
(10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid has a molecular weight of 427.47 g/mol, XLogP of -1.90, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purine-4-carboxylic acid is sourced from PubChem (CID 142446600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).