CID 155596833

C13H19BFN5O3 — CID 155596833

IUPAC—
SMILESCC.[B]C1(O)C[C@@](C)(CO)OC1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C11H13BFN5O3.C2H6/c1-10(3-19)2-11(12,20)8(21-10)18-4-15-5-6(14)16-9(13)17-7(5)18;1-2/h4,8,19-20H,2-3H2,1H3,(H2,14,16,17);1-2H3/t8?,10-,11?;/m0./s1
InChIKeyMNZJSCTZLXLFBI-NPHRAVCASA-N
MW323.14 g/mol
LogP0.10
Rot. Bonds2

About CID 155596833

CID 155596833 (PubChem CID 155596833) has the molecular formula C13H19BFN5O3 and a molecular weight of 323.14 g/mol.

Molecular Properties

Compound NameCID 155596833
PubChem CID155596833
Molecular FormulaC13H19BFN5O3
Molecular Weight323.14 g/mol
Exact Mass323.16
IUPAC Name—
SMILESCC.[B]C1(O)C[C@@](C)(CO)OC1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C11H13BFN5O3.C2H6/c1-10(3-19)2-11(12,20)8(21-10)18-4-15-5-6(14)16-9(13)17-7(5)18;1-2/h4,8,19-20H,2-3H2,1H3,(H2,14,16,17);1-2H3/t8?,10-,11?;/m0./s1
InChIKeyMNZJSCTZLXLFBI-NPHRAVCASA-N
XLogP0.10
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 50.10
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

(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 25113695
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 145281051
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-3-yl]methanol
CID 70294458
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006

Frequently Asked Questions

What is the IUPAC name of CID 155596833?
The IUPAC name of CID 155596833 (CID 155596833) is not available.
What is the SMILES notation for CID 155596833?
The canonical SMILES for CID 155596833 is CC.[B]C1(O)C[C@@](C)(CO)OC1n1cnc2c(N)nc(F)nc21.
What is the InChIKey of CID 155596833?
The InChIKey is MNZJSCTZLXLFBI-NPHRAVCASA-N. The full InChI is InChI=1S/C11H13BFN5O3.C2H6/c1-10(3-19)2-11(12,20)8(21-10)18-4-15-5-6(14)16-9(13)17-7(5)18;1-2/h4,8,19-20H,2-3H2,1H3,(H2,14,16,17);1-2H3/t8?,10-,11?;/m0./s1.
What are the key properties of CID 155596833?
CID 155596833 has a molecular weight of 323.14 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155596833 is sourced from PubChem (CID 155596833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).