[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate

C18H23N6O15P3 — CID 170937036

IUPAC[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate
SMILESCc1cn([C@H]2CC(OC(=O)c3cccnc3C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N6O15P3/c1-9-7-24(18(27)21-16(9)25)14-6-12(37-17(26)11-4-3-5-20-15(11)10(2)22-23-19)13(36-14)8-35-41(31,32)39-42(33,34)38-40(28,29)30/h3-5,7,10,12-14H,6,8H2,1-2H3,(H,31,32)(H,33,34)(H,21,25,27)(H2,28,29,30)/t10?,12?,13-,14-/m1/s1
InChIKeyGILIQTWJLGILDF-CCAROEGRSA-N
MW656.33 g/mol
LogP1.47
Rot. Bonds12

About [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate

[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate (PubChem CID 170937036) has the molecular formula C18H23N6O15P3 and a molecular weight of 656.33 g/mol. Its IUPAC name is [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate
PubChem CID170937036
Molecular FormulaC18H23N6O15P3
Molecular Weight656.33 g/mol
Exact Mass656.04
IUPAC Name[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate
SMILESCc1cn([C@H]2CC(OC(=O)c3cccnc3C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N6O15P3/c1-9-7-24(18(27)21-16(9)25)14-6-12(37-17(26)11-4-3-5-20-15(11)10(2)22-23-19)13(36-14)8-35-41(31,32)39-42(33,34)38-40(28,29)30/h3-5,7,10,12-14H,6,8H2,1-2H3,(H,31,32)(H,33,34)(H,21,25,27)(H2,28,29,30)/t10?,12?,13-,14-/m1/s1
InChIKeyGILIQTWJLGILDF-CCAROEGRSA-N
XLogP1.47
TPSA311.86 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.33
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(tert-butyldisulfanyl)ethyl]benzoate
CID 174194954
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174047008
[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl 2-[(1R)-1-azidoethyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]benzoate
CID 174193470
[[(2R,5R)-3-[(1R)-1-azido-1-fluoroethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158611182
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87682105
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-methyl-3-pyridinyl) hydrogen phosphate
CID 45268856
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164761341

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate?
The IUPAC name of [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate (CID 170937036) is [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate?
The canonical SMILES for [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate is Cc1cn([C@H]2CC(OC(=O)c3cccnc3C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate?
The InChIKey is GILIQTWJLGILDF-CCAROEGRSA-N. The full InChI is InChI=1S/C18H23N6O15P3/c1-9-7-24(18(27)21-16(9)25)14-6-12(37-17(26)11-4-3-5-20-15(11)10(2)22-23-19)13(36-14)8-35-41(31,32)39-42(33,34)38-40(28,29)30/h3-5,7,10,12-14H,6,8H2,1-2H3,(H,31,32)(H,33,34)(H,21,25,27)(H2,28,29,30)/t10?,12?,13-,14-/m1/s1.
What are the key properties of [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate?
[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate has a molecular weight of 656.33 g/mol, XLogP of 1.47, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(1-azidoethyl)pyridine-3-carboxylate is sourced from PubChem (CID 170937036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).