CID 167637273

C12H16B4N4O5 — CID 167637273

IUPAC—
SMILESCO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1CO.[B]B([B])[B]
InChIInChI=1S/C12H16N4O5.B4/c1-5-14-10-7(11(19)15-5)13-4-16(10)12-8(18)9(20-2)6(3-17)21-12;1-4(2)3/h4,6,8-9,12,17-18H,3H2,1-2H3,(H,14,15,19);/t6-,8?,9+,12-;/m1./s1
InChIKeyCLZHGTOJKCWEOS-AHBUDECNSA-N
MW339.53 g/mol
LogP-2.83
Rot. Bonds3

About CID 167637273

CID 167637273 (PubChem CID 167637273) has the molecular formula C12H16B4N4O5 and a molecular weight of 339.53 g/mol.

Molecular Properties

Compound NameCID 167637273
PubChem CID167637273
Molecular FormulaC12H16B4N4O5
Molecular Weight339.53 g/mol
Exact Mass340.15
IUPAC Name—
SMILESCO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1CO.[B]B([B])[B]
InChIInChI=1S/C12H16N4O5.B4/c1-5-14-10-7(11(19)15-5)13-4-16(10)12-8(18)9(20-2)6(3-17)21-12;1-4(2)3/h4,6,8-9,12,17-18H,3H2,1-2H3,(H,14,15,19);/t6-,8?,9+,12-;/m1./s1
InChIKeyCLZHGTOJKCWEOS-AHBUDECNSA-N
XLogP-2.83
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 5-2.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
[(2R,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 137046122
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
CID 137179828
CID 137179828

Frequently Asked Questions

What is the IUPAC name of CID 167637273?
The IUPAC name of CID 167637273 (CID 167637273) is not available.
What is the SMILES notation for CID 167637273?
The canonical SMILES for CID 167637273 is CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1CO.[B]B([B])[B].
What is the InChIKey of CID 167637273?
The InChIKey is CLZHGTOJKCWEOS-AHBUDECNSA-N. The full InChI is InChI=1S/C12H16N4O5.B4/c1-5-14-10-7(11(19)15-5)13-4-16(10)12-8(18)9(20-2)6(3-17)21-12;1-4(2)3/h4,6,8-9,12,17-18H,3H2,1-2H3,(H,14,15,19);/t6-,8?,9+,12-;/m1./s1.
What are the key properties of CID 167637273?
CID 167637273 has a molecular weight of 339.53 g/mol, XLogP of -2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167637273 is sourced from PubChem (CID 167637273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).