5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C19H28N6O5 — CID 110154379

IUPAC5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O5/c1-19(2,7-13(27)28)6-12(26)24-10-4-5-11(16(30)15(10)29)25-9-23-14-17(20-3)21-8-22-18(14)25/h8-11,15-16,29-30H,4-7H2,1-3H3,(H,24,26)(H,27,28)(H,20,21,22)/t10-,11-,15+,16+/m1/s1
InChIKeyOIYMBGKECYAOTN-XYPYXGAPSA-N
MW420.47 g/mol
LogP0.30
Rot. Bonds7

About 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110154379) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110154379
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H28N6O5/c1-19(2,7-13(27)28)6-12(26)24-10-4-5-11(16(30)15(10)29)25-9-23-14-17(20-3)21-8-22-18(14)25/h8-11,15-16,29-30H,4-7H2,1-3H3,(H,24,26)(H,27,28)(H,20,21,22)/t10-,11-,15+,16+/m1/s1
InChIKeyOIYMBGKECYAOTN-XYPYXGAPSA-N
XLogP0.30
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-2-methoxybenzamide
CID 110158038
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508
5-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-[6-(methylamino)purin-7-yl]cyclopentyl]amino]-5-oxopentanoic acid
CID 110135230
N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]pyridine-2-carboxamide
CID 110157612
(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol
CID 24756300
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
CID 126726692
(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67798034
N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 25264704
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110154379) is 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OIYMBGKECYAOTN-XYPYXGAPSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-19(2,7-13(27)28)6-12(26)24-10-4-5-11(16(30)15(10)29)25-9-23-14-17(20-3)21-8-22-18(14)25/h8-11,15-16,29-30H,4-7H2,1-3H3,(H,24,26)(H,27,28)(H,20,21,22)/t10-,11-,15+,16+/m1/s1.
What are the key properties of 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 420.47 g/mol, XLogP of 0.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110154379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).