CID 118672161

C24H28F2N5O9P — CID 118672161

IUPAC—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@H]3CCN(C)C3)nc2=O)C(F)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C24H28F2N5O9P/c1-13(21(34)35)29-41(37)40-16-6-4-3-5-15(16)38-12-17-19(32)24(25,26)22(39-17)31-10-8-18(28-23(31)36)27-20(33)14-7-9-30(2)11-14/h3-6,8,10,13-14,17,19,22,32H,7,9,11-12H2,1-2H3,(H,34,35)(H,27,28,33,36)/t13-,14-,17+,19+,22+/m0/s1
InChIKeyCSCXISDDFGCPJC-RJKYRHMYSA-N
MW599.48 g/mol
LogP0.81
Rot. Bonds10

About CID 118672161

CID 118672161 (PubChem CID 118672161) has the molecular formula C24H28F2N5O9P and a molecular weight of 599.48 g/mol.

Molecular Properties

Compound NameCID 118672161
PubChem CID118672161
Molecular FormulaC24H28F2N5O9P
Molecular Weight599.48 g/mol
Exact Mass599.16
IUPAC Name—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@H]3CCN(C)C3)nc2=O)C(F)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C24H28F2N5O9P/c1-13(21(34)35)29-41(37)40-16-6-4-3-5-15(16)38-12-17-19(32)24(25,26)22(39-17)31-10-8-18(28-23(31)36)27-20(33)14-7-9-30(2)11-14/h3-6,8,10,13-14,17,19,22,32H,7,9,11-12H2,1-2H3,(H,34,35)(H,27,28,33,36)/t13-,14-,17+,19+,22+/m0/s1
InChIKeyCSCXISDDFGCPJC-RJKYRHMYSA-N
XLogP0.81
TPSA187.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 50.81
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

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CID 118672188
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CID 118672221
CID 118672165
CID 118672165
CID 66740922
CID 66740922
benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 87503060
[(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
CID 90149962
CID 90149962
[(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
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
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479

Frequently Asked Questions

What is the IUPAC name of CID 118672161?
The IUPAC name of CID 118672161 (CID 118672161) is not available.
What is the SMILES notation for CID 118672161?
The canonical SMILES for CID 118672161 is C[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(NC(=O)[C@H]3CCN(C)C3)nc2=O)C(F)(F)[C@@H]1O)C(=O)O.
What is the InChIKey of CID 118672161?
The InChIKey is CSCXISDDFGCPJC-RJKYRHMYSA-N. The full InChI is InChI=1S/C24H28F2N5O9P/c1-13(21(34)35)29-41(37)40-16-6-4-3-5-15(16)38-12-17-19(32)24(25,26)22(39-17)31-10-8-18(28-23(31)36)27-20(33)14-7-9-30(2)11-14/h3-6,8,10,13-14,17,19,22,32H,7,9,11-12H2,1-2H3,(H,34,35)(H,27,28,33,36)/t13-,14-,17+,19+,22+/m0/s1.
What are the key properties of CID 118672161?
CID 118672161 has a molecular weight of 599.48 g/mol, XLogP of 0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672161 is sourced from PubChem (CID 118672161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).