5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

C17H20N6O3S — CID 54606657

IUPAC5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1cccc(CSc2nc(N)nc3ncn(C4CC(O)C(CO)O4)c23)n1
InChIInChI=1S/C17H20N6O3S/c1-9-3-2-4-10(20-9)7-27-16-14-15(21-17(18)22-16)19-8-23(14)13-5-11(25)12(6-24)26-13/h2-4,8,11-13,24-25H,5-7H2,1H3,(H2,18,21,22)
InChIKeyKMQYIXGMGDSYGO-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.04
Rot. Bonds5

About 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 54606657) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID54606657
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1cccc(CSc2nc(N)nc3ncn(C4CC(O)C(CO)O4)c23)n1
InChIInChI=1S/C17H20N6O3S/c1-9-3-2-4-10(20-9)7-27-16-14-15(21-17(18)22-16)19-8-23(14)13-5-11(25)12(6-24)26-13/h2-4,8,11-13,24-25H,5-7H2,1H3,(H2,18,21,22)
InChIKeyKMQYIXGMGDSYGO-UHFFFAOYSA-N
XLogP1.04
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5R)-5-[2-amino-6-(methoxyamino)purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 20591849
(2R,3S)-5-(2,6-dichloropurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 88905234
(2R,3S,5R)-5-(4-amino-7-methylimidazo[4,5-c]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10934328
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230
7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135692532
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
5-(2-amino-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;7-(5-ethyl-4-methyloxolan-2-yl)-4-methylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
CID 90920522
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
(2R,3S,5R)-5-[5-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 101413495
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 54606657) is 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is Cc1cccc(CSc2nc(N)nc3ncn(C4CC(O)C(CO)O4)c23)n1.
What is the InChIKey of 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KMQYIXGMGDSYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-9-3-2-4-10(20-9)7-27-16-14-15(21-17(18)22-16)19-8-23(14)13-5-11(25)12(6-24)26-13/h2-4,8,11-13,24-25H,5-7H2,1H3,(H2,18,21,22).
What are the key properties of 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 388.45 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]purin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 54606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).