methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate

C11H16N6O3S — CID 135743909

IUPACmethyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H16N6O3S/c1-20-10(19)6(12)4-21-3-2-17-5-14-8-7(17)9(18)16-11(13)15-8/h5-6H,2-4,12H2,1H3,(H3,13,15,16,18)/t6-/m0/s1
InChIKeyRSAGRKNNJQJKSL-LURJTMIESA-N
MW312.36 g/mol
LogP-1.06
Rot. Bonds6

About methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate

methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate (PubChem CID 135743909) has the molecular formula C11H16N6O3S and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
PubChem CID135743909
Molecular FormulaC11H16N6O3S
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Namemethyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H16N6O3S/c1-20-10(19)6(12)4-21-3-2-17-5-14-8-7(17)9(18)16-11(13)15-8/h5-6H,2-4,12H2,1H3,(H3,13,15,16,18)/t6-/m0/s1
InChIKeyRSAGRKNNJQJKSL-LURJTMIESA-N
XLogP-1.06
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate with MolForge

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Related Compounds

(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 139600815
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
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
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
2-amino-7-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211616
2-amino-7-[9-oxo-9-(2-oxocyclohexyl)nonyl]-1H-purin-6-one
CID 137176217

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate (CID 135743909) is methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate is COC(=O)[C@@H](N)CSCCn1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate?
The InChIKey is RSAGRKNNJQJKSL-LURJTMIESA-N. The full InChI is InChI=1S/C11H16N6O3S/c1-20-10(19)6(12)4-21-3-2-17-5-14-8-7(17)9(18)16-11(13)15-8/h5-6H,2-4,12H2,1H3,(H3,13,15,16,18)/t6-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate?
methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate has a molecular weight of 312.36 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate is sourced from PubChem (CID 135743909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).