N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide

C23H30N6O3S — CID 10322498

IUPACN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide
SMILESC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIInChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1
InChIKeyKVILLVKMWVCGRM-IUOOXIPFSA-N
MW470.60 g/mol
LogP3.03
Rot. Bonds8

About N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide

N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide (PubChem CID 10322498) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide
PubChem CID10322498
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC NameN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide
SMILESC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIInChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1
InChIKeyKVILLVKMWVCGRM-IUOOXIPFSA-N
XLogP3.03
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide (CID 10322498) is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide is C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1.
What is the InChIKey of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide?
The InChIKey is KVILLVKMWVCGRM-IUOOXIPFSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14-18(28-17(30)10-4-8-16-9-5-11-33-16)20(31)23(32-14)29-13-26-19-21(24-12-25-22(19)29)27-15-6-2-3-7-15/h5,9,11-15,18,20,23,31H,2-4,6-8,10H2,1H3,(H,28,30)(H,24,25,27)/t14-,18+,20-,23-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide?
N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide has a molecular weight of 470.60 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 10322498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).