[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H18I2N3O13P3 — CID 90176357

IUPAC[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#Cc1cc(I)cc(I)c1
InChIInChI=1S/C17H18I2N3O13P3/c18-11-3-9(4-12(19)5-11)1-2-10-7-22(17(24)21-16(10)20)15-6-13(23)14(33-15)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h3-5,7,13-15,23H,6,8H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t13-,14-,15-/m1/s1
InChIKeyPONDPZPLBHQOHW-RBSFLKMASA-N
MW819.07 g/mol
LogP1.43
Rot. Bonds8

About [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90176357) has the molecular formula C17H18I2N3O13P3 and a molecular weight of 819.07 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90176357
Molecular FormulaC17H18I2N3O13P3
Molecular Weight819.07 g/mol
Exact Mass818.81
IUPAC Name[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#Cc1cc(I)cc(I)c1
InChIInChI=1S/C17H18I2N3O13P3/c18-11-3-9(4-12(19)5-11)1-2-10-7-22(17(24)21-16(10)20)15-6-13(23)14(33-15)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h3-5,7,13-15,23H,6,8H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t13-,14-,15-/m1/s1
InChIKeyPONDPZPLBHQOHW-RBSFLKMASA-N
XLogP1.43
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.07
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132599536
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium
CID 102197506
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90176357) is [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#Cc1cc(I)cc(I)c1.
What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PONDPZPLBHQOHW-RBSFLKMASA-N. The full InChI is InChI=1S/C17H18I2N3O13P3/c18-11-3-9(4-12(19)5-11)1-2-10-7-22(17(24)21-16(10)20)15-6-13(23)14(33-15)8-32-37(28,29)35-38(30,31)34-36(25,26)27/h3-5,7,13-15,23H,6,8H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t13-,14-,15-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 819.07 g/mol, XLogP of 1.43, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).