CID 67442642

C25H30BrFN3O9P — CID 67442642

IUPAC—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccc(Br)cc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)OC1CCCCC1
InChIInChI=1S/C25H30BrFN3O9P/c1-14(22(33)37-16-6-4-3-5-7-16)29-40(35)39-17-9-8-15(26)12-18(17)36-13-19-21(32)25(2,27)23(38-19)30-11-10-20(31)28-24(30)34/h8-12,14,16,19,21,23,32H,3-7,13H2,1-2H3,(H,28,31,34)/t14-,19+,21+,23+,25+/m0/s1
InChIKeyJKSMVJROHCQZBP-SZCJYMSISA-N
MW646.40 g/mol
LogP2.86
Rot. Bonds9

About CID 67442642

CID 67442642 (PubChem CID 67442642) has the molecular formula C25H30BrFN3O9P and a molecular weight of 646.40 g/mol.

Molecular Properties

Compound NameCID 67442642
PubChem CID67442642
Molecular FormulaC25H30BrFN3O9P
Molecular Weight646.40 g/mol
Exact Mass645.09
IUPAC Name—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccc(Br)cc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)OC1CCCCC1
InChIInChI=1S/C25H30BrFN3O9P/c1-14(22(33)37-16-6-4-3-5-7-16)29-40(35)39-17-9-8-15(26)12-18(17)36-13-19-21(32)25(2,27)23(38-19)30-11-10-20(31)28-24(30)34/h8-12,14,16,19,21,23,32H,3-7,13H2,1-2H3,(H,28,31,34)/t14-,19+,21+,23+,25+/m0/s1
InChIKeyJKSMVJROHCQZBP-SZCJYMSISA-N
XLogP2.86
TPSA164.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 67443872
CID 67443872
[4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium
CID 142701917
[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 154930099
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836
cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 86291092
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
CID 118672183
CID 118672183
[(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium
CID 175463583
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 66562108
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422

Frequently Asked Questions

What is the IUPAC name of CID 67442642?
The IUPAC name of CID 67442642 (CID 67442642) is not available.
What is the SMILES notation for CID 67442642?
The canonical SMILES for CID 67442642 is C[C@H](/N=[P+](\[O-])Oc1ccc(Br)cc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)OC1CCCCC1.
What is the InChIKey of CID 67442642?
The InChIKey is JKSMVJROHCQZBP-SZCJYMSISA-N. The full InChI is InChI=1S/C25H30BrFN3O9P/c1-14(22(33)37-16-6-4-3-5-7-16)29-40(35)39-17-9-8-15(26)12-18(17)36-13-19-21(32)25(2,27)23(38-19)30-11-10-20(31)28-24(30)34/h8-12,14,16,19,21,23,32H,3-7,13H2,1-2H3,(H,28,31,34)/t14-,19+,21+,23+,25+/m0/s1.
What are the key properties of CID 67442642?
CID 67442642 has a molecular weight of 646.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67442642 is sourced from PubChem (CID 67442642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).