(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol

C13H21N7O3S — CID 154607063

IUPAC(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
SMILESNCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3S/c14-2-1-3-24-4-6-8(21)9(22)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12,21-22H,1-4,14H2,(H4,15,16,18,19)/t6-,8-,9-,12-/m1/s1
InChIKeyXSXKJGCJUZRZEL-WOUKDFQISA-N
MW355.42 g/mol
LogP-1.31
Rot. Bonds6

About (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol (PubChem CID 154607063) has the molecular formula C13H21N7O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
PubChem CID154607063
Molecular FormulaC13H21N7O3S
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
SMILESNCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3S/c14-2-1-3-24-4-6-8(21)9(22)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12,21-22H,1-4,14H2,(H4,15,16,18,19)/t6-,8-,9-,12-/m1/s1
InChIKeyXSXKJGCJUZRZEL-WOUKDFQISA-N
XLogP-1.31
TPSA171.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
CID 87825371
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol (CID 154607063) is (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol is NCCCSC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is XSXKJGCJUZRZEL-WOUKDFQISA-N. The full InChI is InChI=1S/C13H21N7O3S/c14-2-1-3-24-4-6-8(21)9(22)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12,21-22H,1-4,14H2,(H4,15,16,18,19)/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 355.42 g/mol, XLogP of -1.31, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 154607063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).