2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide

C20H30N6O3 — CID 155901480

IUPAC2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2CCCC2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N6O3/c1-25(2)19-16-20(22-10-21-19)26(11-23-16)14-8-7-13(17(28)18(14)29)24-15(27)9-12-5-3-4-6-12/h10-14,17-18,28-29H,3-9H2,1-2H3,(H,24,27)/t13-,14-,17+,18+/m1/s1
InChIKeyMABNEIJSRQQESV-KNCCTNLNSA-N
MW402.50 g/mol
LogP1.01
Rot. Bonds5

About 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide

2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide (PubChem CID 155901480) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide
PubChem CID155901480
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2CCCC2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N6O3/c1-25(2)19-16-20(22-10-21-19)26(11-23-16)14-8-7-13(17(28)18(14)29)24-15(27)9-12-5-3-4-6-12/h10-14,17-18,28-29H,3-9H2,1-2H3,(H,24,27)/t13-,14-,17+,18+/m1/s1
InChIKeyMABNEIJSRQQESV-KNCCTNLNSA-N
XLogP1.01
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide (CID 155901480) is 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide is CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2CCCC2)[C@H](O)[C@H]1O.
What is the InChIKey of 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide?
The InChIKey is MABNEIJSRQQESV-KNCCTNLNSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-25(2)19-16-20(22-10-21-19)26(11-23-16)14-8-7-13(17(28)18(14)29)24-15(27)9-12-5-3-4-6-12/h10-14,17-18,28-29H,3-9H2,1-2H3,(H,24,27)/t13-,14-,17+,18+/m1/s1.
What are the key properties of 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide?
2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide is sourced from PubChem (CID 155901480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).