5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol

C10H12ClN5O3S — CID 123536828

IUPAC5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1ncn2C1CC(O)C(COS)O1
InChIInChI=1S/C10H12ClN5O3S/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(19-6)2-18-20/h3-6,17,20H,1-2H2,(H2,12,14,15)
InChIKeyYYGCJIHNEBIMMV-UHFFFAOYSA-N
MW317.76 g/mol
LogP0.57
Rot. Bonds3

About 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol

5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol (PubChem CID 123536828) has the molecular formula C10H12ClN5O3S and a molecular weight of 317.76 g/mol. Its IUPAC name is 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
PubChem CID123536828
Molecular FormulaC10H12ClN5O3S
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC Name5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1ncn2C1CC(O)C(COS)O1
InChIInChI=1S/C10H12ClN5O3S/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(19-6)2-18-20/h3-6,17,20H,1-2H2,(H2,12,14,15)
InChIKeyYYGCJIHNEBIMMV-UHFFFAOYSA-N
XLogP0.57
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol?
The IUPAC name of 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol (CID 123536828) is 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol is Nc1nc(Cl)nc2c1ncn2C1CC(O)C(COS)O1.
What is the InChIKey of 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol?
The InChIKey is YYGCJIHNEBIMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O3S/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(19-6)2-18-20/h3-6,17,20H,1-2H2,(H2,12,14,15).
What are the key properties of 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol?
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol has a molecular weight of 317.76 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol is sourced from PubChem (CID 123536828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).