(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid

C23H32N8O5S — CID 146672971

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3cccs3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
InChIKeyKJOQVBZBXKPYJX-XVZIYINBSA-N
MW532.63 g/mol
LogP-0.67
Rot. Bonds11

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid (PubChem CID 146672971) has the molecular formula C23H32N8O5S and a molecular weight of 532.63 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid
PubChem CID146672971
Molecular FormulaC23H32N8O5S
Molecular Weight532.63 g/mol
Exact Mass532.22
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3cccs3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
InChIKeyKJOQVBZBXKPYJX-XVZIYINBSA-N
XLogP-0.67
TPSA189.11 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic 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

(2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10066396
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-thiophen-2-yl-butyramide
CID 10028379
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-methyl-tetrahydro-furan-3-yl]-4-thiophen-2-yl-butyramide
CID 10322498
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(thiophen-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 11996762
2-[2-(4-Bromo-2-thienyl)-ethylamino]-adenosine
CID 15036616
(2R,3R,4S,5R)-2-(6-amino-2-(2-(thiophen-2-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 44420921
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-2-ylmethylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44451144
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70693755
5'-{[(3s)-3-Amino-3-Carboxypropyl][2-(1-Benzothiophen-3-Yl)ethyl]amino}-5'-Deoxyadenosine
CID 70695988
5-(Hydroxymethyl)-2-(6-(2-thienyl)purin-9-yl)oxolane-3,4-diol
CID 6475823
2-amino-4-(((2S,3S,4R,5R)-5-(6-(benzylamino)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methylthio)butanoic acid
CID 45273102
(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid (CID 146672971) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3cccs3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid?
The InChIKey is KJOQVBZBXKPYJX-XVZIYINBSA-N. The full InChI is InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid has a molecular weight of 532.63 g/mol, XLogP of -0.67, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[1-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 146672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).