(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

C13H21N7O3S — CID 71009184

IUPAC(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)nc(C(N)CN)nc32)C(O)C1O
InChIInChI=1S/C13H21N7O3S/c1-24-3-6-8(21)9(22)13(23-6)20-4-17-7-10(16)18-11(5(15)2-14)19-12(7)20/h4-6,8-9,13,21-22H,2-3,14-15H2,1H3,(H2,16,18,19)/t5?,6-,8?,9?,13-/m1/s1
InChIKeyOAHLPVHVDAUVRA-VVHGEHLTSA-N
MW355.42 g/mol
LogP-1.65
Rot. Bonds5

About (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 71009184) has the molecular formula C13H21N7O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID71009184
Molecular FormulaC13H21N7O3S
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)nc(C(N)CN)nc32)C(O)C1O
InChIInChI=1S/C13H21N7O3S/c1-24-3-6-8(21)9(22)13(23-6)20-4-17-7-10(16)18-11(5(15)2-14)19-12(7)20/h4-6,8-9,13,21-22H,2-3,14-15H2,1H3,(H2,16,18,19)/t5?,6-,8?,9?,13-/m1/s1
InChIKeyOAHLPVHVDAUVRA-VVHGEHLTSA-N
XLogP-1.65
TPSA171.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 68936813
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 159700299
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 71009184) is (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(N)nc(C(N)CN)nc32)C(O)C1O.
What is the InChIKey of (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is OAHLPVHVDAUVRA-VVHGEHLTSA-N. The full InChI is InChI=1S/C13H21N7O3S/c1-24-3-6-8(21)9(22)13(23-6)20-4-17-7-10(16)18-11(5(15)2-14)19-12(7)20/h4-6,8-9,13,21-22H,2-3,14-15H2,1H3,(H2,16,18,19)/t5?,6-,8?,9?,13-/m1/s1.
What are the key properties of (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 355.42 g/mol, XLogP of -1.65, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 71009184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).