CID 178105981

C12H17BN6O3 — CID 178105981

IUPAC—
SMILES[B]C(O)Oc1n[nH]c2nc(N)nc(N3CCC[C@](C)(O)C3)c12
InChIInChI=1S/C12H17BN6O3/c1-12(21)3-2-4-19(5-12)8-6-7(15-11(14)16-8)17-18-9(6)22-10(13)20/h10,20-21H,2-5H2,1H3,(H3,14,15,16,17,18)/t10?,12-/m0/s1
InChIKeySMDOBSAVBHPIHQ-KFJBMODSSA-N
MW304.12 g/mol
LogP-0.89
Rot. Bonds3

About CID 178105981

CID 178105981 (PubChem CID 178105981) has the molecular formula C12H17BN6O3 and a molecular weight of 304.12 g/mol.

Molecular Properties

Compound NameCID 178105981
PubChem CID178105981
Molecular FormulaC12H17BN6O3
Molecular Weight304.12 g/mol
Exact Mass304.15
IUPAC Name—
SMILES[B]C(O)Oc1n[nH]c2nc(N)nc(N3CCC[C@](C)(O)C3)c12
InChIInChI=1S/C12H17BN6O3/c1-12(21)3-2-4-19(5-12)8-6-7(15-11(14)16-8)17-18-9(6)22-10(13)20/h10,20-21H,2-5H2,1H3,(H3,14,15,16,17,18)/t10?,12-/m0/s1
InChIKeySMDOBSAVBHPIHQ-KFJBMODSSA-N
XLogP-0.89
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178105981?
The IUPAC name of CID 178105981 (CID 178105981) is not available.
What is the SMILES notation for CID 178105981?
The canonical SMILES for CID 178105981 is [B]C(O)Oc1n[nH]c2nc(N)nc(N3CCC[C@](C)(O)C3)c12.
What is the InChIKey of CID 178105981?
The InChIKey is SMDOBSAVBHPIHQ-KFJBMODSSA-N. The full InChI is InChI=1S/C12H17BN6O3/c1-12(21)3-2-4-19(5-12)8-6-7(15-11(14)16-8)17-18-9(6)22-10(13)20/h10,20-21H,2-5H2,1H3,(H3,14,15,16,17,18)/t10?,12-/m0/s1.
What are the key properties of CID 178105981?
CID 178105981 has a molecular weight of 304.12 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105981 is sourced from PubChem (CID 178105981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).