CID 171528882

C16H18BFN2O8P+ — CID 171528882

IUPAC—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C16H17BFN2O8P/c1-25-13(4-6-20-7-5-14(21)19-15(20)22)16(17,23)28-29(24)26-9-10-8-11(18)2-3-12(10)27-29/h2-3,5,7-8,13,23-24H,4,6,9H2,1H3/p+1
InChIKeyVQOSVOBMYLNDRF-UHFFFAOYSA-O
MW427.11 g/mol
LogP0.19
Rot. Bonds7

About CID 171528882

CID 171528882 (PubChem CID 171528882) has the molecular formula C16H18BFN2O8P+ and a molecular weight of 427.11 g/mol.

Molecular Properties

Compound NameCID 171528882
PubChem CID171528882
Molecular FormulaC16H18BFN2O8P+
Molecular Weight427.11 g/mol
Exact Mass427.09
IUPAC Name—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C16H17BFN2O8P/c1-25-13(4-6-20-7-5-14(21)19-15(20)22)16(17,23)28-29(24)26-9-10-8-11(18)2-3-12(10)27-29/h2-3,5,7-8,13,23-24H,4,6,9H2,1H3/p+1
InChIKeyVQOSVOBMYLNDRF-UHFFFAOYSA-O
XLogP0.19
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 171528782
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CID 153342190
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
CID 70894812
4-(2,4-dioxopyrimidin-1-yl)-N,2-dimethyl-N-(1-phenylcyclopropyl)butanamide
CID 45108015
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
CID 172580838
1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 159842457
N-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 60598705
N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
CID 168960113
1-[2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]pyrimidine-2,4-dione
CID 100947362
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopropane-1-carboxylate
CID 178006600

Frequently Asked Questions

What is the IUPAC name of CID 171528882?
The IUPAC name of CID 171528882 (CID 171528882) is not available.
What is the SMILES notation for CID 171528882?
The canonical SMILES for CID 171528882 is [B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C(CCn1ccc(=O)[nH]c1=O)OC.
What is the InChIKey of CID 171528882?
The InChIKey is VQOSVOBMYLNDRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BFN2O8P/c1-25-13(4-6-20-7-5-14(21)19-15(20)22)16(17,23)28-29(24)26-9-10-8-11(18)2-3-12(10)27-29/h2-3,5,7-8,13,23-24H,4,6,9H2,1H3/p+1.
What are the key properties of CID 171528882?
CID 171528882 has a molecular weight of 427.11 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528882 is sourced from PubChem (CID 171528882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).