2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one

C19H22ClN15O4 — CID 174568361

IUPAC2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2ncn(CCCl)c2c(=O)[nH]1.Nc1nc2ncn(CCO)c2c(=O)[nH]1
InChIInChI=1S/C7H8ClN5O.C7H9N5O2.C5H5N5O/c8-1-2-13-3-10-5-4(13)6(14)12-7(9)11-5;8-7-10-5-4(6(14)11-7)12(1-2-13)3-9-5;6-5-9-3-2(4(11)10-5)7-1-8-3/h3H,1-2H2,(H3,9,11,12,14);3,13H,1-2H2,(H3,8,10,11,14);1H,(H4,6,7,8,9,10,11)
InChIKeyQQLMWQFHCIRTEY-UHFFFAOYSA-N
MW559.94 g/mol
LogP-2.14
Rot. Bonds4

About 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one

2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one (PubChem CID 174568361) has the molecular formula C19H22ClN15O4 and a molecular weight of 559.94 g/mol. Its IUPAC name is 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one
PubChem CID174568361
Molecular FormulaC19H22ClN15O4
Molecular Weight559.94 g/mol
Exact Mass559.17
IUPAC Name2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2ncn(CCCl)c2c(=O)[nH]1.Nc1nc2ncn(CCO)c2c(=O)[nH]1
InChIInChI=1S/C7H8ClN5O.C7H9N5O2.C5H5N5O/c8-1-2-13-3-10-5-4(13)6(14)12-7(9)11-5;8-7-10-5-4(6(14)11-7)12(1-2-13)3-9-5;6-5-9-3-2(4(11)10-5)7-1-8-3/h3H,1-2H2,(H3,9,11,12,14);3,13H,1-2H2,(H3,8,10,11,14);1H,(H4,6,7,8,9,10,11)
InChIKeyQQLMWQFHCIRTEY-UHFFFAOYSA-N
XLogP-2.14
TPSA299.86 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 5-2.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
CID 160857358
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135779127

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one (CID 174568361) is 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one is Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2ncn(CCCl)c2c(=O)[nH]1.Nc1nc2ncn(CCO)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one?
The InChIKey is QQLMWQFHCIRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O.C7H9N5O2.C5H5N5O/c8-1-2-13-3-10-5-4(13)6(14)12-7(9)11-5;8-7-10-5-4(6(14)11-7)12(1-2-13)3-9-5;6-5-9-3-2(4(11)10-5)7-1-8-3/h3H,1-2H2,(H3,9,11,12,14);3,13H,1-2H2,(H3,8,10,11,14);1H,(H4,6,7,8,9,10,11).
What are the key properties of 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one?
2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one has a molecular weight of 559.94 g/mol, XLogP of -2.14, 4 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one is sourced from PubChem (CID 174568361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).