(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C16H25N5O3S2 — CID 89283247

IUPAC(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(SCCCCCCS)n2[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C16H25N5O3S2/c17-14-13-15(19-9-18-14)21(12-7-10(23)11(8-22)24-12)16(20-13)26-6-4-2-1-3-5-25/h9-12,22-23,25H,1-8H2,(H2,17,18,19)/t10?,11-,12-/m1/s1
InChIKeySVSZNYIGNSYYGB-PQDIPPBSSA-N
MW399.54 g/mol
LogP1.63
Rot. Bonds9

About (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 89283247) has the molecular formula C16H25N5O3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID89283247
Molecular FormulaC16H25N5O3S2
Molecular Weight399.54 g/mol
Exact Mass399.14
IUPAC Name(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(SCCCCCCS)n2[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C16H25N5O3S2/c17-14-13-15(19-9-18-14)21(12-7-10(23)11(8-22)24-12)16(20-13)26-6-4-2-1-3-5-25/h9-12,22-23,25H,1-8H2,(H2,17,18,19)/t10?,11-,12-/m1/s1
InChIKeySVSZNYIGNSYYGB-PQDIPPBSSA-N
XLogP1.63
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
CID 54366290
(2S,3R,5S)-5-(8-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921648
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 89283247) is (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1nc(SCCCCCCS)n2[C@H]1CC(O)[C@@H](CO)O1.
What is the InChIKey of (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SVSZNYIGNSYYGB-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H25N5O3S2/c17-14-13-15(19-9-18-14)21(12-7-10(23)11(8-22)24-12)16(20-13)26-6-4-2-1-3-5-25/h9-12,22-23,25H,1-8H2,(H2,17,18,19)/t10?,11-,12-/m1/s1.
What are the key properties of (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 399.54 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 89283247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).