[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

C16H22N2O19P4 — CID 53309103

IUPAC[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H22N2O19P4/c1-31-9-2-4-10(5-3-9)34-39(25,26)36-41(29,30)37-40(27,28)35-38(23,24)32-8-11-13(20)14(21)15(33-11)18-7-6-12(19)17-16(18)22/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,17,19,22)/t11-,13-,14-,15-/m1/s1
InChIKeyVTBYKEJGBYHFQR-NMFUWQPSSA-N
MW670.24 g/mol
LogP-0.29
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 53309103) has the molecular formula C16H22N2O19P4 and a molecular weight of 670.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID53309103
Molecular FormulaC16H22N2O19P4
Molecular Weight670.24 g/mol
Exact Mass669.98
IUPAC Name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H22N2O19P4/c1-31-9-2-4-10(5-3-9)34-39(25,26)36-41(29,30)37-40(27,28)35-38(23,24)32-8-11-13(20)14(21)15(33-11)18-7-6-12(19)17-16(18)22/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,17,19,22)/t11-,13-,14-,15-/m1/s1
InChIKeyVTBYKEJGBYHFQR-NMFUWQPSSA-N
XLogP-0.29
TPSA309.13 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 53309103) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is COc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is VTBYKEJGBYHFQR-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H22N2O19P4/c1-31-9-2-4-10(5-3-9)34-39(25,26)36-41(29,30)37-40(27,28)35-38(23,24)32-8-11-13(20)14(21)15(33-11)18-7-6-12(19)17-16(18)22/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,17,19,22)/t11-,13-,14-,15-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 670.24 g/mol, XLogP of -0.29, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methoxyphenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 53309103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).