[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate

C12H20N3O5PS — CID 155387736

IUPAC[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate
SMILESCSCCC/N=C(\N)c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C12H20N3O5PS/c1-8-11(16)10(12(13)14-4-3-5-22-2)9(6-15-8)7-20-21(17,18)19/h6,16H,3-5,7H2,1-2H3,(H2,13,14)(H2,17,18,19)
InChIKeyYNNOTFBZTBIHHG-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.16
Rot. Bonds8

About [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate

[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 155387736) has the molecular formula C12H20N3O5PS and a molecular weight of 349.35 g/mol. Its IUPAC name is [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID155387736
Molecular FormulaC12H20N3O5PS
Molecular Weight349.35 g/mol
Exact Mass349.09
IUPAC Name[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate
SMILESCSCCC/N=C(\N)c1c(COP(=O)(O)O)cnc(C)c1O
InChIInChI=1S/C12H20N3O5PS/c1-8-11(16)10(12(13)14-4-3-5-22-2)9(6-15-8)7-20-21(17,18)19/h6,16H,3-5,7H2,1-2H3,(H2,13,14)(H2,17,18,19)
InChIKeyYNNOTFBZTBIHHG-UHFFFAOYSA-N
XLogP1.16
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate (CID 155387736) is [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate is CSCCC/N=C(\N)c1c(COP(=O)(O)O)cnc(C)c1O.
What is the InChIKey of [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is YNNOTFBZTBIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O5PS/c1-8-11(16)10(12(13)14-4-3-5-22-2)9(6-15-8)7-20-21(17,18)19/h6,16H,3-5,7H2,1-2H3,(H2,13,14)(H2,17,18,19).
What are the key properties of [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate?
[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 349.35 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 155387736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).