2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C14H27N4O11P2+ — CID 175690973

IUPAC2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)28-12-11(20)9(8-19)27-13(12)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1
InChIKeyHMABLFNCQKXGHP-OJAKKHQRSA-O
MW489.34 g/mol
LogP-1.60
Rot. Bonds10

About 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175690973) has the molecular formula C14H27N4O11P2+ and a molecular weight of 489.34 g/mol. Its IUPAC name is 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID175690973
Molecular FormulaC14H27N4O11P2+
Molecular Weight489.34 g/mol
Exact Mass489.11
IUPAC Name2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)28-12-11(20)9(8-19)27-13(12)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1
InChIKeyHMABLFNCQKXGHP-OJAKKHQRSA-O
XLogP-1.60
TPSA212.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447
2-[[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23636671
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
CID 13013861
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
CID 13804
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium;phosphono dihydrogen phosphate;phosphoric acid
CID 173018955
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl] hydrogen phosphate
CID 25202000
sodium [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl-trimethylazanium
CID 126456759
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
CID 10840536
CID 10840536

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175690973) is 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HMABLFNCQKXGHP-OJAKKHQRSA-O. The full InChI is InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)28-12-11(20)9(8-19)27-13(12)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1.
What are the key properties of 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 489.34 g/mol, XLogP of -1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175690973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).