[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate

C22H34N4O23P4 — CID 88939636

IUPAC[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C22H34N4O23P4/c1-39-50(35,43-9-11-15(29)17(31)19(45-11)25-7-5-13(27)23-21(25)33)47-52(37,41-3)49-53(38,42-4)48-51(36,40-2)44-10-12-16(30)18(32)20(46-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,23,27,33)(H,24,28,34)/t11-,12-,15?,16?,17+,18?,19-,20-,50?,51?,52?,53?/m1/s1
InChIKeySKFSEUOJKSCUQO-RFYGCQAJSA-N
MW846.41 g/mol
LogP-1.57
Rot. Bonds18

About [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate (PubChem CID 88939636) has the molecular formula C22H34N4O23P4 and a molecular weight of 846.41 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
PubChem CID88939636
Molecular FormulaC22H34N4O23P4
Molecular Weight846.41 g/mol
Exact Mass846.06
IUPAC Name[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C22H34N4O23P4/c1-39-50(35,43-9-11-15(29)17(31)19(45-11)25-7-5-13(27)23-21(25)33)47-52(37,41-3)49-53(38,42-4)48-51(36,40-2)44-10-12-16(30)18(32)20(46-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,23,27,33)(H,24,28,34)/t11-,12-,15?,16?,17+,18?,19-,20-,50?,51?,52?,53?/m1/s1
InChIKeySKFSEUOJKSCUQO-RFYGCQAJSA-N
XLogP-1.57
TPSA360.45 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.41
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] methyl phosphate
CID 25202179
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate?
The IUPAC name of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate (CID 88939636) is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate.
What is the SMILES notation for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate?
The canonical SMILES for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate is COP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)C1O.
What is the InChIKey of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate?
The InChIKey is SKFSEUOJKSCUQO-RFYGCQAJSA-N. The full InChI is InChI=1S/C22H34N4O23P4/c1-39-50(35,43-9-11-15(29)17(31)19(45-11)25-7-5-13(27)23-21(25)33)47-52(37,41-3)49-53(38,42-4)48-51(36,40-2)44-10-12-16(30)18(32)20(46-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,23,27,33)(H,24,28,34)/t11-,12-,15?,16?,17+,18?,19-,20-,50?,51?,52?,53?/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate?
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 846.41 g/mol, XLogP of -1.57, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 88939636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).