[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C16H25N5O10P2S — CID 46876184

IUPAC[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC=CCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H25N5O10P2S/c1-2-3-4-5-6-34-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(30-15)7-29-33(27,28)31-32(24,25)26/h2,8-9,11-12,15,22-23H,1,3-7H2,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
InChIKeyRXXMLCRJSLVSTR-FJFSNTMWSA-N
MW541.42 g/mol
LogP0.70
Rot. Bonds12

About [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 46876184) has the molecular formula C16H25N5O10P2S and a molecular weight of 541.42 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID46876184
Molecular FormulaC16H25N5O10P2S
Molecular Weight541.42 g/mol
Exact Mass541.08
IUPAC Name[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC=CCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H25N5O10P2S/c1-2-3-4-5-6-34-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(30-15)7-29-33(27,28)31-32(24,25)26/h2,8-9,11-12,15,22-23H,1,3-7H2,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
InChIKeyRXXMLCRJSLVSTR-FJFSNTMWSA-N
XLogP0.70
TPSA232.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.42
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875581
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 24754123
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
[[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22921617
[[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218036
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
CID 172652995
CID 172652995
(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 46876144

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 46876184) is [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is C=CCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is RXXMLCRJSLVSTR-FJFSNTMWSA-N. The full InChI is InChI=1S/C16H25N5O10P2S/c1-2-3-4-5-6-34-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(30-15)7-29-33(27,28)31-32(24,25)26/h2,8-9,11-12,15,22-23H,1,3-7H2,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 541.42 g/mol, XLogP of 0.70, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 46876184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).