5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C20H30N6O5 — CID 110145384

IUPAC5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30N6O5/c1-20(2,8-14(28)29)7-13(27)24-11-5-6-12(17(31)16(11)30)26-10-23-15-18(25(3)4)21-9-22-19(15)26/h9-12,16-17,30-31H,5-8H2,1-4H3,(H,24,27)(H,28,29)/t11-,12-,16-,17-/m1/s1
InChIKeyKDPPGRMYUFHCDD-YLGOIMDESA-N
MW434.50 g/mol
LogP0.32
Rot. Bonds7

About 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110145384) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110145384
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30N6O5/c1-20(2,8-14(28)29)7-13(27)24-11-5-6-12(17(31)16(11)30)26-10-23-15-18(25(3)4)21-9-22-19(15)26/h9-12,16-17,30-31H,5-8H2,1-4H3,(H,24,27)(H,28,29)/t11-,12-,16-,17-/m1/s1
InChIKeyKDPPGRMYUFHCDD-YLGOIMDESA-N
XLogP0.32
TPSA153.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 110145384) is 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CN(C)c1ncnc2c1ncn2[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,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KDPPGRMYUFHCDD-YLGOIMDESA-N. The full InChI is InChI=1S/C20H30N6O5/c1-20(2,8-14(28)29)7-13(27)24-11-5-6-12(17(31)16(11)30)26-10-23-15-18(25(3)4)21-9-22-19(15)26/h9-12,16-17,30-31H,5-8H2,1-4H3,(H,24,27)(H,28,29)/t11-,12-,16-,17-/m1/s1.
What are the key properties of 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 434.50 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110145384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).