(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol

C15H19N4O5PS — CID 134975327

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol
SMILESCC(C)=C(CP=O)Sc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H19N4O5PS/c1-7(2)9(4-25-23)26-14-10-13(16-5-17-14)19(6-18-10)15-12(22)11(21)8(3-20)24-15/h5-6,8,11-12,15,20-22H,3-4H2,1-2H3/t8-,11?,12?,15-/m1/s1
InChIKeySHKLFUMTXWHKJY-QPNWHGLRSA-N
MW398.38 g/mol
LogP1.12
Rot. Bonds6

About (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol (PubChem CID 134975327) has the molecular formula C15H19N4O5PS and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol
PubChem CID134975327
Molecular FormulaC15H19N4O5PS
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol
SMILESCC(C)=C(CP=O)Sc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H19N4O5PS/c1-7(2)9(4-25-23)26-14-10-13(16-5-17-14)19(6-18-10)15-12(22)11(21)8(3-20)24-15/h5-6,8,11-12,15,20-22H,3-4H2,1-2H3/t8-,11?,12?,15-/m1/s1
InChIKeySHKLFUMTXWHKJY-QPNWHGLRSA-N
XLogP1.12
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138984321
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol (CID 134975327) is (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol is CC(C)=C(CP=O)Sc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol?
The InChIKey is SHKLFUMTXWHKJY-QPNWHGLRSA-N. The full InChI is InChI=1S/C15H19N4O5PS/c1-7(2)9(4-25-23)26-14-10-13(16-5-17-14)19(6-18-10)15-12(22)11(21)8(3-20)24-15/h5-6,8,11-12,15,20-22H,3-4H2,1-2H3/t8-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 134975327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).