1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione

C21H18IN2O7P — CID 178018407

IUPAC1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C=C[C@@H](OCP(=O)(Oc3ccccc3)Oc3ccccc3)O2)cc1I
InChIInChI=1S/C21H18IN2O7P/c22-17-13-24(21(26)23-20(17)25)18-11-12-19(29-18)28-14-32(27,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-13,18-19H,14H2,(H,23,25,26)/t18-,19+/m1/s1
InChIKeyNJDWSPPWQCCTND-MOPGFXCFSA-N
MW568.26 g/mol
LogP3.88
Rot. Bonds8

About 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 178018407) has the molecular formula C21H18IN2O7P and a molecular weight of 568.26 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID178018407
Molecular FormulaC21H18IN2O7P
Molecular Weight568.26 g/mol
Exact Mass567.99
IUPAC Name1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C=C[C@@H](OCP(=O)(Oc3ccccc3)Oc3ccccc3)O2)cc1I
InChIInChI=1S/C21H18IN2O7P/c22-17-13-24(21(26)23-20(17)25)18-11-12-19(29-18)28-14-32(27,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-13,18-19H,14H2,(H,23,25,26)/t18-,19+/m1/s1
InChIKeyNJDWSPPWQCCTND-MOPGFXCFSA-N
XLogP3.88
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-(dimethoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 14861968
1-[5-(dimethylphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-ethylpyrimidine-2,4-dione
CID 18939369
acetylene;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonous acid
CID 171628930
methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 171628855
methyl 2-[(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 56849747
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
[2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]-1,3-diphenylpropan-2-yl] dihydrogen phosphate
CID 57366885
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
3-phenylpropyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 100930246
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione (CID 178018407) is 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C=C[C@@H](OCP(=O)(Oc3ccccc3)Oc3ccccc3)O2)cc1I.
What is the InChIKey of 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is NJDWSPPWQCCTND-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H18IN2O7P/c22-17-13-24(21(26)23-20(17)25)18-11-12-19(29-18)28-14-32(27,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-13,18-19H,14H2,(H,23,25,26)/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 568.26 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(diphenoxyphosphorylmethoxy)-2,5-dihydrofuran-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 178018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).