CID 161305232

C18H18BN4O5 — CID 161305232

IUPAC—
SMILESO=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1.[B]
InChIInChI=1S/C18H18N4O5.B/c23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;/h1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);/t12-,13?,14+,18-;/m1./s1
InChIKeyWTJQXAAVKNVZRF-NBAUWXQHSA-N
MW381.18 g/mol
LogP-0.09
Rot. Bonds4

About CID 161305232

CID 161305232 (PubChem CID 161305232) has the molecular formula C18H18BN4O5 and a molecular weight of 381.18 g/mol.

Molecular Properties

Compound NameCID 161305232
PubChem CID161305232
Molecular FormulaC18H18BN4O5
Molecular Weight381.18 g/mol
Exact Mass381.14
IUPAC Name—
SMILESO=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1.[B]
InChIInChI=1S/C18H18N4O5.B/c23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;/h1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);/t12-,13?,14+,18-;/m1./s1
InChIKeyWTJQXAAVKNVZRF-NBAUWXQHSA-N
XLogP-0.09
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416

Frequently Asked Questions

What is the IUPAC name of CID 161305232?
The IUPAC name of CID 161305232 (CID 161305232) is not available.
What is the SMILES notation for CID 161305232?
The canonical SMILES for CID 161305232 is O=C(Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1.[B].
What is the InChIKey of CID 161305232?
The InChIKey is WTJQXAAVKNVZRF-NBAUWXQHSA-N. The full InChI is InChI=1S/C18H18N4O5.B/c23-8-12-13(24)14(25)18(27-12)22-7-6-11-15(19-9-20-16(11)22)21-17(26)10-4-2-1-3-5-10;/h1-7,9,12-14,18,23-25H,8H2,(H,19,20,21,26);/t12-,13?,14+,18-;/m1./s1.
What are the key properties of CID 161305232?
CID 161305232 has a molecular weight of 381.18 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161305232 is sourced from PubChem (CID 161305232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).