[(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

C14H36N4O23P5+ — CID 173018955

IUPAC[(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
SMILESC[N+](C)(C)CCO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C9H15N3O11P2.C5H14NO.H4O7P2.H3O4P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;1-6(2,3)4-5-7;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);7H,4-5H2,1-3H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;+1;;/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyNFLBMZRMUUPTLZ-LLWADOMFSA-N
MW783.32 g/mol
LogP-4.38
Rot. Bonds10

About [(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

[(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 (PubChem CID 173018955) has the molecular formula C14H36N4O23P5+ and a molecular weight of 783.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173018955
Molecular FormulaC14H36N4O23P5+
Molecular Weight783.32 g/mol
Exact Mass783.05
IUPAC Name[(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
SMILESC[N+](C)(C)CCO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C9H15N3O11P2.C5H14NO.H4O7P2.H3O4P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;1-6(2,3)4-5-7;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);7H,4-5H2,1-3H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;+1;;/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyNFLBMZRMUUPTLZ-LLWADOMFSA-N
XLogP-4.38
TPSA446.17 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.32
LogP ≤ 5-4.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 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
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 173112645
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
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol
CID 137373809
[[(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
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (trimethylazaniumyl) phosphate;hydrate
CID 87794079
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[N+](C)(C)CCO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=P(O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is NFLBMZRMUUPTLZ-LLWADOMFSA-N. The full InChI is InChI=1S/C9H15N3O11P2.C5H14NO.H4O7P2.H3O4P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;1-6(2,3)4-5-7;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);7H,4-5H2,1-3H3;(H2,1,2,3)(H2,4,5,6);(H3,1,2,3,4)/q;+1;;/t4-,6-,7-,8-;;;/m1.../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 783.32 g/mol, XLogP of -4.38, 10 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173018955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).