(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

C14H24N6O3S — CID 69485442

IUPAC(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N6O3S/c1-24-5-8-9(21)10(22)13(23-8)20-7-18-11-12(20)17-6-19-14(11,16)3-2-4-15/h6,8-10,13,21-22H,2-5,7,15-16H2,1H3/t8-,9-,10-,13-,14?/m1/s1
InChIKeyONSCJWZHVJGTKX-LETGHGJSSA-N
MW356.45 g/mol
LogP-1.66
Rot. Bonds6

About (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 69485442) has the molecular formula C14H24N6O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID69485442
Molecular FormulaC14H24N6O3S
Molecular Weight356.45 g/mol
Exact Mass356.16
IUPAC Name(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N6O3S/c1-24-5-8-9(21)10(22)13(23-8)20-7-18-11-12(20)17-6-19-14(11,16)3-2-4-15/h6,8-10,13,21-22H,2-5,7,15-16H2,1H3/t8-,9-,10-,13-,14?/m1/s1
InChIKeyONSCJWZHVJGTKX-LETGHGJSSA-N
XLogP-1.66
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 69485442) is (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is ONSCJWZHVJGTKX-LETGHGJSSA-N. The full InChI is InChI=1S/C14H24N6O3S/c1-24-5-8-9(21)10(22)13(23-8)20-7-18-11-12(20)17-6-19-14(11,16)3-2-4-15/h6,8-10,13,21-22H,2-5,7,15-16H2,1H3/t8-,9-,10-,13-,14?/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 356.45 g/mol, XLogP of -1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 69485442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).