N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

C15H26N3O14P3 — CID 58989471

IUPACN-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NC3CCCCC3)C(O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H26N3O14P3/c19-11-6-7-18(15(22)16-11)14-13(21)12(20)10(30-14)8-29-34(25,26)32-35(27,28)31-33(23,24)17-9-4-2-1-3-5-9/h6-7,9-10,12-14,20-21H,1-5,8H2,(H,25,26)(H,27,28)(H,16,19,22)(H2,17,23,24)/t10-,12?,13+,14-/m1/s1
InChIKeyHYFWIKNHNIRUQR-KVYFJXEBSA-N
MW565.30 g/mol
LogP-0.57
Rot. Bonds10

About N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (PubChem CID 58989471) has the molecular formula C15H26N3O14P3 and a molecular weight of 565.30 g/mol. Its IUPAC name is N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.

Molecular Properties

Compound NameN-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
PubChem CID58989471
Molecular FormulaC15H26N3O14P3
Molecular Weight565.30 g/mol
Exact Mass565.06
IUPAC NameN-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NC3CCCCC3)C(O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H26N3O14P3/c19-11-6-7-18(15(22)16-11)14-13(21)12(20)10(30-14)8-29-34(25,26)32-35(27,28)31-33(23,24)17-9-4-2-1-3-5-9/h6-7,9-10,12-14,20-21H,1-5,8H2,(H,25,26)(H,27,28)(H,16,19,22)(H2,17,23,24)/t10-,12?,13+,14-/m1/s1
InChIKeyHYFWIKNHNIRUQR-KVYFJXEBSA-N
XLogP-0.57
TPSA256.17 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(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
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
CID 58989267
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
tert-butyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 44627694
[(3-bromo-2-oxopropoxy)-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 25245733
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate
CID 133084070
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylsulfanylphosphinic acid
CID 123915645
[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid
CID 25231387
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 10234467

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The IUPAC name of N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (CID 58989471) is N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.
What is the SMILES notation for N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The canonical SMILES for N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NC3CCCCC3)C(O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The InChIKey is HYFWIKNHNIRUQR-KVYFJXEBSA-N. The full InChI is InChI=1S/C15H26N3O14P3/c19-11-6-7-18(15(22)16-11)14-13(21)12(20)10(30-14)8-29-34(25,26)32-35(27,28)31-33(23,24)17-9-4-2-1-3-5-9/h6-7,9-10,12-14,20-21H,1-5,8H2,(H,25,26)(H,27,28)(H,16,19,22)(H2,17,23,24)/t10-,12?,13+,14-/m1/s1.
What are the key properties of N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid has a molecular weight of 565.30 g/mol, XLogP of -0.57, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is sourced from PubChem (CID 58989471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).