CID 118672183

C25H31FN5O9P — CID 118672183

IUPAC—
SMILESC[C@@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)[C@](C)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C25H31FN5O9P/c1-14(22(34)35)29-41(37)40-17-9-5-4-8-16(17)38-13-18-20(32)25(2,26)23(39-18)31-12-10-19(28-24(31)36)27-21(33)15-7-6-11-30(15)3/h4-5,8-10,12,14-15,18,20,23,32H,6-7,11,13H2,1-3H3,(H,34,35)(H,27,28,33,36)/t14-,15+,18-,20-,23-,25-/m1/s1
InChIKeyRZIHSMKLDBMTEM-MIUOYZNZSA-N
MW595.52 g/mol
LogP1.05
Rot. Bonds10

About CID 118672183

CID 118672183 (PubChem CID 118672183) has the molecular formula C25H31FN5O9P and a molecular weight of 595.52 g/mol.

Molecular Properties

Compound NameCID 118672183
PubChem CID118672183
Molecular FormulaC25H31FN5O9P
Molecular Weight595.52 g/mol
Exact Mass595.18
IUPAC Name—
SMILESC[C@@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)[C@](C)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C25H31FN5O9P/c1-14(22(34)35)29-41(37)40-17-9-5-4-8-16(17)38-13-18-20(32)25(2,26)23(39-18)31-12-10-19(28-24(31)36)27-21(33)15-7-6-11-30(15)3/h4-5,8-10,12,14-15,18,20,23,32H,6-7,11,13H2,1-3H3,(H,34,35)(H,27,28,33,36)/t14-,15+,18-,20-,23-,25-/m1/s1
InChIKeyRZIHSMKLDBMTEM-MIUOYZNZSA-N
XLogP1.05
TPSA187.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 51.05
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 118672161
CID 118672161
CID 118672188
CID 118672188
CID 118672221
CID 118672221
[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
CID 118672165
CID 118672165
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 86267275
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 86270312
[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
[(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
[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
CID 66740922
CID 66740922
[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
CID 151177374

Frequently Asked Questions

What is the IUPAC name of CID 118672183?
The IUPAC name of CID 118672183 (CID 118672183) is not available.
What is the SMILES notation for CID 118672183?
The canonical SMILES for CID 118672183 is C[C@@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@@H]3CCCN3C)nc2=O)[C@](C)(F)[C@@H]1O)C(=O)O.
What is the InChIKey of CID 118672183?
The InChIKey is RZIHSMKLDBMTEM-MIUOYZNZSA-N. The full InChI is InChI=1S/C25H31FN5O9P/c1-14(22(34)35)29-41(37)40-17-9-5-4-8-16(17)38-13-18-20(32)25(2,26)23(39-18)31-12-10-19(28-24(31)36)27-21(33)15-7-6-11-30(15)3/h4-5,8-10,12,14-15,18,20,23,32H,6-7,11,13H2,1-3H3,(H,34,35)(H,27,28,33,36)/t14-,15+,18-,20-,23-,25-/m1/s1.
What are the key properties of CID 118672183?
CID 118672183 has a molecular weight of 595.52 g/mol, XLogP of 1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672183 is sourced from PubChem (CID 118672183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).