methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate

C16H21ClN6O5S — CID 87771710

IUPACmethyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@H]2O)CN1
InChIInChI=1S/C16H21ClN6O5S/c1-27-15(26)7-2-6(3-19-7)29-4-8-10(24)11(25)14(28-8)23-5-20-9-12(18)21-16(17)22-13(9)23/h5-8,10-11,14,19,24-25H,2-4H2,1H3,(H2,18,21,22)/t6?,7?,8-,10+,11-,14-/m1/s1
InChIKeyGVMHNOFEFGBJMP-DSWWLBHTSA-N
MW444.90 g/mol
LogP-0.68
Rot. Bonds5

About methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate

methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate (PubChem CID 87771710) has the molecular formula C16H21ClN6O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate
PubChem CID87771710
Molecular FormulaC16H21ClN6O5S
Molecular Weight444.90 g/mol
Exact Mass444.10
IUPAC Namemethyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(SC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@H]2O)CN1
InChIInChI=1S/C16H21ClN6O5S/c1-27-15(26)7-2-6(3-19-7)29-4-8-10(24)11(25)14(28-8)23-5-20-9-12(18)21-16(17)22-13(9)23/h5-8,10-11,14,19,24-25H,2-4H2,1H3,(H2,18,21,22)/t6?,7?,8-,10+,11-,14-/m1/s1
InChIKeyGVMHNOFEFGBJMP-DSWWLBHTSA-N
XLogP-0.68
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2S,4S)-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-[2-(4-phenylphenyl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 45273103
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
CID 87825371
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(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
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 146559694

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate (CID 87771710) is methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(SC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@H]2O)CN1.
What is the InChIKey of methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate?
The InChIKey is GVMHNOFEFGBJMP-DSWWLBHTSA-N. The full InChI is InChI=1S/C16H21ClN6O5S/c1-27-15(26)7-2-6(3-19-7)29-4-8-10(24)11(25)14(28-8)23-5-20-9-12(18)21-16(17)22-13(9)23/h5-8,10-11,14,19,24-25H,2-4H2,1H3,(H2,18,21,22)/t6?,7?,8-,10+,11-,14-/m1/s1.
What are the key properties of methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate?
methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate has a molecular weight of 444.90 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87771710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).