CID 67823393

C11H14BN4O4 — CID 67823393

IUPAC—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CN[B]C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BN4O4/c1-6-4-16(11(19)15-10(6)18)9-2-7(17)8(20-9)3-14-12-5-13/h4,7-9,14,17H,2-3H2,1H3,(H,15,18,19)/t7-,8+,9+/m0/s1
InChIKeyAZLTWBCLWNGODQ-DJLDLDEBSA-N
MW277.07 g/mol
LogP-1.82
Rot. Bonds4

About CID 67823393

CID 67823393 (PubChem CID 67823393) has the molecular formula C11H14BN4O4 and a molecular weight of 277.07 g/mol.

Molecular Properties

Compound NameCID 67823393
PubChem CID67823393
Molecular FormulaC11H14BN4O4
Molecular Weight277.07 g/mol
Exact Mass277.11
IUPAC Name—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CN[B]C#N)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BN4O4/c1-6-4-16(11(19)15-10(6)18)9-2-7(17)8(20-9)3-14-12-5-13/h4,7-9,14,17H,2-3H2,1H3,(H,15,18,19)/t7-,8+,9+/m0/s1
InChIKeyAZLTWBCLWNGODQ-DJLDLDEBSA-N
XLogP-1.82
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(prop-2-ynylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101050691
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
actinium;1-[(5S)-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59948488
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-(methylamino)acetamide
CID 14456609
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057

Frequently Asked Questions

What is the IUPAC name of CID 67823393?
The IUPAC name of CID 67823393 (CID 67823393) is not available.
What is the SMILES notation for CID 67823393?
The canonical SMILES for CID 67823393 is Cc1cn([C@H]2C[C@H](O)[C@@H](CN[B]C#N)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 67823393?
The InChIKey is AZLTWBCLWNGODQ-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H14BN4O4/c1-6-4-16(11(19)15-10(6)18)9-2-7(17)8(20-9)3-14-12-5-13/h4,7-9,14,17H,2-3H2,1H3,(H,15,18,19)/t7-,8+,9+/m0/s1.
What are the key properties of CID 67823393?
CID 67823393 has a molecular weight of 277.07 g/mol, XLogP of -1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67823393 is sourced from PubChem (CID 67823393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).