5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine

C17H27N5O4S2 — CID 135937256

IUPAC5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine
SMILESCc1ncc(CO)c(/C=N/N=C(N)N)c1O.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C9H13N5O2.C8H14O2S2/c1-5-8(16)7(3-13-14-9(10)11)6(4-15)2-12-5;9-8(10)4-2-1-3-7-5-6-11-12-7/h2-3,15-16H,4H2,1H3,(H4,10,11,14);7H,1-6H2,(H,9,10)/b13-3+;/t;7-/m.1/s1
InChIKeyFEEMNAJNYWBSBD-HGTMSKGVSA-N
MW429.57 g/mol
LogP1.98
Rot. Bonds8

About 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine

5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine (PubChem CID 135937256) has the molecular formula C17H27N5O4S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine
PubChem CID135937256
Molecular FormulaC17H27N5O4S2
Molecular Weight429.57 g/mol
Exact Mass429.15
IUPAC Name5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine
SMILESCc1ncc(CO)c(/C=N/N=C(N)N)c1O.O=C(O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C9H13N5O2.C8H14O2S2/c1-5-8(16)7(3-13-14-9(10)11)6(4-15)2-12-5;9-8(10)4-2-1-3-7-5-6-11-12-7/h2-3,15-16H,4H2,1H3,(H4,10,11,14);7H,1-6H2,(H,9,10)/b13-3+;/t;7-/m.1/s1
InChIKeyFEEMNAJNYWBSBD-HGTMSKGVSA-N
XLogP1.98
TPSA167.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 18698996
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
4-(dithiolan-3-yl)butanoic acid
CID 20608098
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135867698
5-(hydroxymethyl)-2-methyl-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]pyridin-3-ol
CID 135828613
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine (CID 135937256) is 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine is Cc1ncc(CO)c(/C=N/N=C(N)N)c1O.O=C(O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine?
The InChIKey is FEEMNAJNYWBSBD-HGTMSKGVSA-N. The full InChI is InChI=1S/C9H13N5O2.C8H14O2S2/c1-5-8(16)7(3-13-14-9(10)11)6(4-15)2-12-5;9-8(10)4-2-1-3-7-5-6-11-12-7/h2-3,15-16H,4H2,1H3,(H4,10,11,14);7H,1-6H2,(H,9,10)/b13-3+;/t;7-/m.1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine?
5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine has a molecular weight of 429.57 g/mol, XLogP of 1.98, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine is sourced from PubChem (CID 135937256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).