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

C23H30N6O4S — CID 10028379

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1
InChIKeySLQOCBSEBZMZGE-RWSUSOHTSA-N
MW486.60 g/mol
LogP2.00
Rot. Bonds9

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

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide (PubChem CID 10028379) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide
PubChem CID10028379
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1
InChIKeySLQOCBSEBZMZGE-RWSUSOHTSA-N
XLogP2.00
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 11561692
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CID 10066396
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CID 146672971
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CID 10322498
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CID 44297686
CID 44297686
CID 11996762
CID 11996762
CID 15036616
CID 15036616
CID 16103169
CID 16103169
CID 44420921
CID 44420921
CID 44451144
CID 44451144
CID 44582723
CID 44582723
CID 59991900
CID 59991900

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide (CID 10028379) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide is O=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide?
The InChIKey is SLQOCBSEBZMZGE-RWSUSOHTSA-N. The full InChI is InChI=1S/C23H30N6O4S/c30-11-16-18(28-17(31)9-3-7-15-8-4-10-34-15)20(32)23(33-16)29-13-26-19-21(24-12-25-22(19)29)27-14-5-1-2-6-14/h4,8,10,12-14,16,18,20,23,30,32H,1-3,5-7,9,11H2,(H,28,31)(H,24,25,27)/t16-,18+,20-,23-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide has a molecular weight of 486.60 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 10028379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).