methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate

C12H13ClN6O5S — CID 87825895

IUPACmethyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate
SMILESCOC(=O)[C@]1(C(N)=O)S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClN6O5S/c1-24-10(23)12(9(15)22)5(21)4(20)8(25-12)19-2-16-3-6(14)17-11(13)18-7(3)19/h2,4-5,8,20-21H,1H3,(H2,15,22)(H2,14,17,18)/t4-,5+,8-,12+/m1/s1
InChIKeyAVNGIKKRRODITB-GCHCSJOXSA-N
MW388.79 g/mol
LogP-1.57
Rot. Bonds3

About methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate

methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate (PubChem CID 87825895) has the molecular formula C12H13ClN6O5S and a molecular weight of 388.79 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate
PubChem CID87825895
Molecular FormulaC12H13ClN6O5S
Molecular Weight388.79 g/mol
Exact Mass388.04
IUPAC Namemethyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate
SMILESCOC(=O)[C@]1(C(N)=O)S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClN6O5S/c1-24-10(23)12(9(15)22)5(21)4(20)8(25-12)19-2-16-3-6(14)17-11(13)18-7(3)19/h2,4-5,8,20-21H,1H3,(H2,15,22)(H2,14,17,18)/t4-,5+,8-,12+/m1/s1
InChIKeyAVNGIKKRRODITB-GCHCSJOXSA-N
XLogP-1.57
TPSA179.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.79
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid
CID 118469546
[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 87795800
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 512679
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate (CID 87825895) is methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate is COC(=O)[C@]1(C(N)=O)S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate?
The InChIKey is AVNGIKKRRODITB-GCHCSJOXSA-N. The full InChI is InChI=1S/C12H13ClN6O5S/c1-24-10(23)12(9(15)22)5(21)4(20)8(25-12)19-2-16-3-6(14)17-11(13)18-7(3)19/h2,4-5,8,20-21H,1H3,(H2,15,22)(H2,14,17,18)/t4-,5+,8-,12+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate?
methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate has a molecular weight of 388.79 g/mol, XLogP of -1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-carbamoyl-3,4-dihydroxythiolane-2-carboxylate is sourced from PubChem (CID 87825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).