(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol

C16H18N6O4S — CID 89306916

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(/C=N/Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)s1
InChIInChI=1S/C16H18N6O4S/c1-8-2-3-9(27-8)4-20-21-14-11-15(18-6-17-14)22(7-19-11)16-13(25)12(24)10(5-23)26-16/h2-4,6-7,10,12-13,16,23-25H,5H2,1H3,(H,17,18,21)/b20-4+/t10-,12-,13-,16?/m1/s1
InChIKeyIJBPWTKSFRBZQE-SAVVFDNYSA-N
MW390.43 g/mol
LogP0.25
Rot. Bonds5

About (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 89306916) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
PubChem CID89306916
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESCc1ccc(/C=N/Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)s1
InChIInChI=1S/C16H18N6O4S/c1-8-2-3-9(27-8)4-20-21-14-11-15(18-6-17-14)22(7-19-11)16-13(25)12(24)10(5-23)26-16/h2-4,6-7,10,12-13,16,23-25H,5H2,1H3,(H,17,18,21)/b20-4+/t10-,12-,13-,16?/m1/s1
InChIKeyIJBPWTKSFRBZQE-SAVVFDNYSA-N
XLogP0.25
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042292
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042296
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3R,4S,5R)-2-[2,6-bis[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-[(2Z)-2-(cyclopentylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methane
CID 172954720
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (CID 89306916) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is Cc1ccc(/C=N/Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)s1.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is IJBPWTKSFRBZQE-SAVVFDNYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-8-2-3-9(27-8)4-20-21-14-11-15(18-6-17-14)22(7-19-11)16-13(25)12(24)10(5-23)26-16/h2-4,6-7,10,12-13,16,23-25H,5H2,1H3,(H,17,18,21)/b20-4+/t10-,12-,13-,16?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 390.43 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 89306916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).