(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid

C11H13N5O5S — CID 136594650

IUPAC(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid
SMILESO=CN(O)[C@@H](CCCSc1nc2nc[nH]c(=O)c2[nH]1)C(=O)O
InChIInChI=1S/C11H13N5O5S/c17-5-16(21)6(10(19)20)2-1-3-22-11-14-7-8(15-11)12-4-13-9(7)18/h4-6,21H,1-3H2,(H,19,20)(H2,12,13,14,15,18)/t6-/m0/s1
InChIKeyDQHZKTHWNDBKHQ-LURJTMIESA-N
MW327.32 g/mol
LogP-0.18
Rot. Bonds8

About (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid

(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid (PubChem CID 136594650) has the molecular formula C11H13N5O5S and a molecular weight of 327.32 g/mol. Its IUPAC name is (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid
PubChem CID136594650
Molecular FormulaC11H13N5O5S
Molecular Weight327.32 g/mol
Exact Mass327.06
IUPAC Name(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid
SMILESO=CN(O)[C@@H](CCCSc1nc2nc[nH]c(=O)c2[nH]1)C(=O)O
InChIInChI=1S/C11H13N5O5S/c17-5-16(21)6(10(19)20)2-1-3-22-11-14-7-8(15-11)12-4-13-9(7)18/h4-6,21H,1-3H2,(H,19,20)(H2,12,13,14,15,18)/t6-/m0/s1
InChIKeyDQHZKTHWNDBKHQ-LURJTMIESA-N
XLogP-0.18
TPSA152.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[formyl(hydroxy)amino]-3-oxo-3-[2-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]ethylamino]propanoic acid
CID 135909525
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 136951542
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
CID 135460148
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2-pent-4-enylsulfanyl-3H-pteridin-4-one
CID 137175902
3,5-dihydropteridine-4,6-dione
CID 135755313
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid?
The IUPAC name of (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid (CID 136594650) is (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid?
The canonical SMILES for (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid is O=CN(O)[C@@H](CCCSc1nc2nc[nH]c(=O)c2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid?
The InChIKey is DQHZKTHWNDBKHQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N5O5S/c17-5-16(21)6(10(19)20)2-1-3-22-11-14-7-8(15-11)12-4-13-9(7)18/h4-6,21H,1-3H2,(H,19,20)(H2,12,13,14,15,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid?
(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid has a molecular weight of 327.32 g/mol, XLogP of -0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 136594650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).