(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid

C11H12N6O6S — CID 135909525

IUPAC(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid
SMILESO=CN(O)[C@H](C(=O)O)C(=O)NCCSc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H12N6O6S/c18-4-17(23)6(10(21)22)9(20)12-1-2-24-11-15-5-7(16-11)13-3-14-8(5)19/h3-4,6,23H,1-2H2,(H,12,20)(H,21,22)(H2,13,14,15,16,19)/t6-/m0/s1
InChIKeyFYLFTPWWQDJCGU-LURJTMIESA-N
MW356.32 g/mol
LogP-1.84
Rot. Bonds8

About (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid

(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid (PubChem CID 135909525) has the molecular formula C11H12N6O6S and a molecular weight of 356.32 g/mol. Its IUPAC name is (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid
PubChem CID135909525
Molecular FormulaC11H12N6O6S
Molecular Weight356.32 g/mol
Exact Mass356.05
IUPAC Name(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid
SMILESO=CN(O)[C@H](C(=O)O)C(=O)NCCSc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C11H12N6O6S/c18-4-17(23)6(10(21)22)9(20)12-1-2-24-11-15-5-7(16-11)13-3-14-8(5)19/h3-4,6,23H,1-2H2,(H,12,20)(H,21,22)(H2,13,14,15,16,19)/t6-/m0/s1
InChIKeyFYLFTPWWQDJCGU-LURJTMIESA-N
XLogP-1.84
TPSA181.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic 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

(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid
CID 136594650
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 136951542
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
CID 135460148
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
6-oxo-1,7-dihydropurine-8-sulfonamide
CID 135422177
3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
CID 135538198
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
8-(dimethylaminodiazenyl)-1,7-dihydropurin-6-one
CID 137241497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid?
The IUPAC name of (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid (CID 135909525) is (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid?
The canonical SMILES for (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid is O=CN(O)[C@H](C(=O)O)C(=O)NCCSc1nc2nc[nH]c(=O)c2[nH]1.
What is the InChIKey of (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid?
The InChIKey is FYLFTPWWQDJCGU-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N6O6S/c18-4-17(23)6(10(21)22)9(20)12-1-2-24-11-15-5-7(16-11)13-3-14-8(5)19/h3-4,6,23H,1-2H2,(H,12,20)(H,21,22)(H2,13,14,15,16,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid?
(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid has a molecular weight of 356.32 g/mol, XLogP of -1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid is sourced from PubChem (CID 135909525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).