2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol

C18H18N4O5 — CID 135476744

IUPAC2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(/C=C(/O)c4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H18N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-6,8-9,13,15-16,18,23-26H,7H2/b12-6+
InChIKeyMHMCIRXDRBTNOZ-WUXMJOGZSA-N
MW370.37 g/mol
LogP0.49
Rot. Bonds4

About 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 135476744) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol
PubChem CID135476744
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(/C=C(/O)c4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H18N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-6,8-9,13,15-16,18,23-26H,7H2/b12-6+
InChIKeyMHMCIRXDRBTNOZ-WUXMJOGZSA-N
XLogP0.49
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(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-pyridin-2-ylpurin-9-yl)oxolane-3,4-diol
CID 10336664
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol (CID 135476744) is 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol is OCC1OC(n2cnc3c(/C=C(/O)c4ccccc4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is MHMCIRXDRBTNOZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-7-13-15(25)16(26)18(27-13)22-9-21-14-11(19-8-20-17(14)22)6-12(24)10-4-2-1-3-5-10/h1-6,8-9,13,15-16,18,23-26H,7H2/b12-6+.
What are the key properties of 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 370.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-[(E)-2-hydroxy-2-phenylethenyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 135476744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).