CID 118672221

C18H19F2N4O8P — CID 118672221

IUPAC—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)C(=O)O
InChIInChI=1S/C18H19F2N4O8P/c1-9(15(26)27)23-33(29)32-11-5-3-2-4-10(11)30-8-12-14(25)18(19,20)16(31-12)24-7-6-13(21)22-17(24)28/h2-7,9,12,14,16,25H,8H2,1H3,(H,26,27)(H2,21,22,28)/t9-,12+,14-,16+/m0/s1
InChIKeyYEJURYJTOPUVTK-UODBANLJSA-N
MW488.34 g/mol
LogP0.51
Rot. Bonds8

About CID 118672221

CID 118672221 (PubChem CID 118672221) has the molecular formula C18H19F2N4O8P and a molecular weight of 488.34 g/mol.

Molecular Properties

Compound NameCID 118672221
PubChem CID118672221
Molecular FormulaC18H19F2N4O8P
Molecular Weight488.34 g/mol
Exact Mass488.09
IUPAC Name—
SMILESC[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)C(=O)O
InChIInChI=1S/C18H19F2N4O8P/c1-9(15(26)27)23-33(29)32-11-5-3-2-4-10(11)30-8-12-14(25)18(19,20)16(31-12)24-7-6-13(21)22-17(24)28/h2-7,9,12,14,16,25H,8H2,1H3,(H,26,27)(H2,21,22,28)/t9-,12+,14-,16+/m0/s1
InChIKeyYEJURYJTOPUVTK-UODBANLJSA-N
XLogP0.51
TPSA181.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 118672188
CID 118672188
CID 118672161
CID 118672161
CID 118672165
CID 118672165
CID 118672183
CID 118672183
CID 66740922
CID 66740922
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate
CID 102124648
CID 90149962
CID 90149962
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
CID 70392421
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627

Frequently Asked Questions

What is the IUPAC name of CID 118672221?
The IUPAC name of CID 118672221 (CID 118672221) is not available.
What is the SMILES notation for CID 118672221?
The canonical SMILES for CID 118672221 is C[C@H](/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)C(=O)O.
What is the InChIKey of CID 118672221?
The InChIKey is YEJURYJTOPUVTK-UODBANLJSA-N. The full InChI is InChI=1S/C18H19F2N4O8P/c1-9(15(26)27)23-33(29)32-11-5-3-2-4-10(11)30-8-12-14(25)18(19,20)16(31-12)24-7-6-13(21)22-17(24)28/h2-7,9,12,14,16,25H,8H2,1H3,(H,26,27)(H2,21,22,28)/t9-,12+,14-,16+/m0/s1.
What are the key properties of CID 118672221?
CID 118672221 has a molecular weight of 488.34 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672221 is sourced from PubChem (CID 118672221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).