2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

C17H23N5O3S — CID 22016781

IUPAC2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn(C3OC(CSC)C(O)C3O)c2n1
InChIInChI=1S/C17H23N5O3S/c1-3-4-5-6-7-11-20-15(18)12-16(21-11)22(9-19-12)17-14(24)13(23)10(25-17)8-26-2/h9-10,13-14,17,23-24H,3-5,8H2,1-2H3,(H2,18,20,21)
InChIKeyDZVQSQRNHKKZLJ-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.93
Rot. Bonds5

About 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 22016781) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID22016781
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn(C3OC(CSC)C(O)C3O)c2n1
InChIInChI=1S/C17H23N5O3S/c1-3-4-5-6-7-11-20-15(18)12-16(21-11)22(9-19-12)17-14(24)13(23)10(25-17)8-26-2/h9-10,13-14,17,23-24H,3-5,8H2,1-2H3,(H2,18,20,21)
InChIKeyDZVQSQRNHKKZLJ-UHFFFAOYSA-N
XLogP0.93
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11192200
disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10117739
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2R,3R,4S,5R)-2-[6-amino-2-[4-(1-hydroxycycloheptyl)but-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54151173
(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 71009184
disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10206962

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 22016781) is 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CCCCC#Cc1nc(N)c2ncn(C3OC(CSC)C(O)C3O)c2n1.
What is the InChIKey of 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is DZVQSQRNHKKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-4-5-6-7-11-20-15(18)12-16(21-11)22(9-19-12)17-14(24)13(23)10(25-17)8-26-2/h9-10,13-14,17,23-24H,3-5,8H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 377.47 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 22016781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).