CID 118672188

C22H26F2N5O9P — CID 118672188

IUPAC—
SMILESCC(/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)C(F)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C22H26F2N5O9P/c1-12(19(32)33)27-39(35)38-14-7-5-4-6-13(14)36-11-15-18(31)22(23,24)20(37-15)29-9-8-16(26-21(29)34)25-17(30)10-28(2)3/h4-9,12,15,18,20,31H,10-11H2,1-3H3,(H,32,33)(H,25,26,30,34)/t12?,15-,18-,20-/m1/s1
InChIKeyTXRMCLFUQUWGFT-JYOPTZLGSA-N
MW573.45 g/mol
LogP0.42
Rot. Bonds11

About CID 118672188

CID 118672188 (PubChem CID 118672188) has the molecular formula C22H26F2N5O9P and a molecular weight of 573.45 g/mol.

Molecular Properties

Compound NameCID 118672188
PubChem CID118672188
Molecular FormulaC22H26F2N5O9P
Molecular Weight573.45 g/mol
Exact Mass573.14
IUPAC Name—
SMILESCC(/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)C(F)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C22H26F2N5O9P/c1-12(19(32)33)27-39(35)38-14-7-5-4-6-13(14)36-11-15-18(31)22(23,24)20(37-15)29-9-8-16(26-21(29)34)25-17(30)10-28(2)3/h4-9,12,15,18,20,31H,10-11H2,1-3H3,(H,32,33)(H,25,26,30,34)/t12?,15-,18-,20-/m1/s1
InChIKeyTXRMCLFUQUWGFT-JYOPTZLGSA-N
XLogP0.42
TPSA187.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 118672221
CID 118672221
CID 118672165
CID 118672165
CID 118672183
CID 118672183
propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123679084
CID 66740922
CID 66740922
[3-(2,4-dichlorophenoxy)-2-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phenoxy]-oxido-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]iminophosphanium
CID 140699570
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
[(1S)-1-carboxypropyl]imino-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
CID 142701927
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140840437

Frequently Asked Questions

What is the IUPAC name of CID 118672188?
The IUPAC name of CID 118672188 (CID 118672188) is not available.
What is the SMILES notation for CID 118672188?
The canonical SMILES for CID 118672188 is CC(/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)CN(C)C)nc2=O)C(F)(F)[C@@H]1O)C(=O)O.
What is the InChIKey of CID 118672188?
The InChIKey is TXRMCLFUQUWGFT-JYOPTZLGSA-N. The full InChI is InChI=1S/C22H26F2N5O9P/c1-12(19(32)33)27-39(35)38-14-7-5-4-6-13(14)36-11-15-18(31)22(23,24)20(37-15)29-9-8-16(26-21(29)34)25-17(30)10-28(2)3/h4-9,12,15,18,20,31H,10-11H2,1-3H3,(H,32,33)(H,25,26,30,34)/t12?,15-,18-,20-/m1/s1.
What are the key properties of CID 118672188?
CID 118672188 has a molecular weight of 573.45 g/mol, XLogP of 0.42, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672188 is sourced from PubChem (CID 118672188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).