(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium

C15H18N5OS+ — CID 163832052

IUPAC(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium
SMILESNc1nc2[nH]cc(C[NH2+]CCSc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c16-15-19-13-12(14(21)20-15)10(9-18-13)8-17-6-7-22-11-4-2-1-3-5-11/h1-5,9,17H,6-8H2,(H4,16,18,19,20,21)/p+1
InChIKeyOELDMUHOAXHODE-UHFFFAOYSA-O
MW316.41 g/mol
LogP0.69
Rot. Bonds6

About (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium (PubChem CID 163832052) has the molecular formula C15H18N5OS+ and a molecular weight of 316.41 g/mol. Its IUPAC name is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium.

Molecular Properties

Compound Name(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium
PubChem CID163832052
Molecular FormulaC15H18N5OS+
Molecular Weight316.41 g/mol
Exact Mass316.12
IUPAC Name(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium
SMILESNc1nc2[nH]cc(C[NH2+]CCSc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c16-15-19-13-12(14(21)20-15)10(9-18-13)8-17-6-7-22-11-4-2-1-3-5-11/h1-5,9,17H,6-8H2,(H4,16,18,19,20,21)/p+1
InChIKeyOELDMUHOAXHODE-UHFFFAOYSA-O
XLogP0.69
TPSA104.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
CID 169060181
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[2-(1-phenylcyclopropyl)ethyl]azanium
CID 169060184
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135398563
2-amino-5-[(iodoamino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137316542
2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732159
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
CID 167680396
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
CID 153340006
2-amino-5-[(3,4,5-trimethoxy-N-methylanilino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135476159
CID 154730508
CID 154730508

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium?
The IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium (CID 163832052) is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium.
What is the SMILES notation for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium?
The canonical SMILES for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium is Nc1nc2[nH]cc(C[NH2+]CCSc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium?
The InChIKey is OELDMUHOAXHODE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N5OS/c16-15-19-13-12(14(21)20-15)10(9-18-13)8-17-6-7-22-11-4-2-1-3-5-11/h1-5,9,17H,6-8H2,(H4,16,18,19,20,21)/p+1.
What are the key properties of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium?
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium has a molecular weight of 316.41 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(2-phenylsulfanylethyl)azanium is sourced from PubChem (CID 163832052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).