(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol

C14H24N6O2S — CID 87967533

IUPAC(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol
SMILESC[C@H]1O[C@@H](N2C=NC3(C)C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1S
InChIInChI=1S/C14H24N6O2S/c1-8-10(23)9(21)11(22-8)20-7-19-13(2)12(20)17-6-18-14(13,16)4-3-5-15/h6-11,21,23H,3-5,15-16H2,1-2H3/t8-,9-,10-,11-,13?,14?/m1/s1
InChIKeyBVBJPVJPTREPJD-QKMWJFDDSA-N
MW340.45 g/mol
LogP-0.67
Rot. Bonds4

About (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol

(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol (PubChem CID 87967533) has the molecular formula C14H24N6O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol
PubChem CID87967533
Molecular FormulaC14H24N6O2S
Molecular Weight340.45 g/mol
Exact Mass340.17
IUPAC Name(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol
SMILESC[C@H]1O[C@@H](N2C=NC3(C)C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1S
InChIInChI=1S/C14H24N6O2S/c1-8-10(23)9(21)11(22-8)20-7-19-13(2)12(20)17-6-18-14(13,16)4-3-5-15/h6-11,21,23H,3-5,15-16H2,1-2H3/t8-,9-,10-,11-,13?,14?/m1/s1
InChIKeyBVBJPVJPTREPJD-QKMWJFDDSA-N
XLogP-0.67
TPSA121.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol (CID 87967533) is (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol is C[C@H]1O[C@@H](N2C=NC3(C)C2=NC=NC3(N)CCCN)[C@H](O)[C@@H]1S.
What is the InChIKey of (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol?
The InChIKey is BVBJPVJPTREPJD-QKMWJFDDSA-N. The full InChI is InChI=1S/C14H24N6O2S/c1-8-10(23)9(21)11(22-8)20-7-19-13(2)12(20)17-6-18-14(13,16)4-3-5-15/h6-11,21,23H,3-5,15-16H2,1-2H3/t8-,9-,10-,11-,13?,14?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol?
(2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol has a molecular weight of 340.45 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[6-amino-6-(3-aminopropyl)-5-methylpurin-9-yl]-5-methyl-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 87967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).