(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol

C14H20ClN5O3S — CID 87825371

IUPAC(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20ClN5O3S/c1-2-3-4-24-5-7-9(21)10(22)13(23-7)20-6-17-8-11(16)18-14(15)19-12(8)20/h6-7,9-10,13,21-22H,2-5H2,1H3,(H2,16,18,19)/t7-,9-,10-,13-/m1/s1
InChIKeyUHUUFZRMGIEYPU-QYVSTXNMSA-N
MW373.87 g/mol
LogP1.21
Rot. Bonds6

About (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 87825371) has the molecular formula C14H20ClN5O3S and a molecular weight of 373.87 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
PubChem CID87825371
Molecular FormulaC14H20ClN5O3S
Molecular Weight373.87 g/mol
Exact Mass373.10
IUPAC Name(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20ClN5O3S/c1-2-3-4-24-5-7-9(21)10(22)13(23-7)20-6-17-8-11(16)18-14(15)19-12(8)20/h6-7,9-10,13,21-22H,2-5H2,1H3,(H2,16,18,19)/t7-,9-,10-,13-/m1/s1
InChIKeyUHUUFZRMGIEYPU-QYVSTXNMSA-N
XLogP1.21
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(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,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol (CID 87825371) is (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol is CCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is UHUUFZRMGIEYPU-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H20ClN5O3S/c1-2-3-4-24-5-7-9(21)10(22)13(23-7)20-6-17-8-11(16)18-14(15)19-12(8)20/h6-7,9-10,13,21-22H,2-5H2,1H3,(H2,16,18,19)/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 373.87 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 87825371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).