trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate

C16H22N3Na3O14P2 — CID 10770055

IUPACtrisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@H](C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H25N3O14P2.3Na/c17-10-1-2-19(16(25)18-10)14-13(24)12(23)9(32-14)5-31-35(29,30)33-15(34(26,27)28)6-3-7(20)11(22)8(21)4-6;;;/h1-3,7-9,11-15,20-24H,4-5H2,(H,29,30)(H2,17,18,25)(H2,26,27,28);;;/q;3*+1/p-3/t7-,8-,9-,11-,12-,13-,14-,15+;;;/m1.../s1
InChIKeyYYGDBQQNXNIDHP-BCTBZADLSA-K
MW611.28 g/mol
LogP-14.39
Rot. Bonds8

About trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate

trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate (PubChem CID 10770055) has the molecular formula C16H22N3Na3O14P2 and a molecular weight of 611.28 g/mol. Its IUPAC name is trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate.

Molecular Properties

Compound Nametrisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate
PubChem CID10770055
Molecular FormulaC16H22N3Na3O14P2
Molecular Weight611.28 g/mol
Exact Mass611.03
IUPAC Nametrisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate
SMILESNc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@H](C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H25N3O14P2.3Na/c17-10-1-2-19(16(25)18-10)14-13(24)12(23)9(32-14)5-31-35(29,30)33-15(34(26,27)28)6-3-7(20)11(22)8(21)4-6;;;/h1-3,7-9,11-15,20-24H,4-5H2,(H,29,30)(H2,17,18,25)(H2,26,27,28);;;/q;3*+1/p-3/t7-,8-,9-,11-,12-,13-,14-,15+;;;/m1.../s1
InChIKeyYYGDBQQNXNIDHP-BCTBZADLSA-K
XLogP-14.39
TPSA293.07 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.28
LogP ≤ 5-14.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate with MolForge

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Related Compounds

tripotassium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 173398177
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166
disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 169436958
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
CID 78291285
[[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 140626585
disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate
CID 18530282
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate?
The IUPAC name of trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate (CID 10770055) is trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate.
What is the SMILES notation for trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate?
The canonical SMILES for trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate is Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@H](C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate?
The InChIKey is YYGDBQQNXNIDHP-BCTBZADLSA-K. The full InChI is InChI=1S/C16H25N3O14P2.3Na/c17-10-1-2-19(16(25)18-10)14-13(24)12(23)9(32-14)5-31-35(29,30)33-15(34(26,27)28)6-3-7(20)11(22)8(21)4-6;;;/h1-3,7-9,11-15,20-24H,4-5H2,(H,29,30)(H2,17,18,25)(H2,26,27,28);;;/q;3*+1/p-3/t7-,8-,9-,11-,12-,13-,14-,15+;;;/m1.../s1.
What are the key properties of trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate?
trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate has a molecular weight of 611.28 g/mol, XLogP of -14.39, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(S)-phosphonato-[(3R,4S,5R)-3,4,5-trihydroxycyclohexen-1-yl]methyl] phosphate is sourced from PubChem (CID 10770055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).