4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one

C19H28N6O10+2 — CID 129118453

IUPAC4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cn1c(N)cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C19H26N6O10/c20-10-1-3-22(16-14(30)12(28)8(5-26)34-16)18(32)24(10)7-25-11(21)2-4-23(19(25)33)17-15(31)13(29)9(6-27)35-17/h1-4,8-9,12-17,20-21,26-31H,5-7H2/p+2/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyGZIRJOSYIUMEHW-RTGFKBDUSA-P
MW500.47 g/mol
LogP-6.52
Rot. Bonds6

About 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one

4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one (PubChem CID 129118453) has the molecular formula C19H28N6O10+2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one.

Molecular Properties

Compound Name4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one
PubChem CID129118453
Molecular FormulaC19H28N6O10+2
Molecular Weight500.47 g/mol
Exact Mass500.19
IUPAC Name4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cn1c(N)cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C19H26N6O10/c20-10-1-3-22(16-14(30)12(28)8(5-26)34-16)18(32)24(10)7-25-11(21)2-4-23(19(25)33)17-15(31)13(29)9(6-27)35-17/h1-4,8-9,12-17,20-21,26-31H,5-7H2/p+2/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyGZIRJOSYIUMEHW-RTGFKBDUSA-P
XLogP-6.52
TPSA243.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 5-6.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one with MolForge

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Related Compounds

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate
CID 171320715
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 23277867
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
5-amino-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7457383
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 131876298
3-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125435

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one?
The IUPAC name of 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one (CID 129118453) is 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one.
What is the SMILES notation for 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one?
The canonical SMILES for 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one is Nc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cn1c(N)cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one?
The InChIKey is GZIRJOSYIUMEHW-RTGFKBDUSA-P. The full InChI is InChI=1S/C19H26N6O10/c20-10-1-3-22(16-14(30)12(28)8(5-26)34-16)18(32)24(10)7-25-11(21)2-4-23(19(25)33)17-15(31)13(29)9(6-27)35-17/h1-4,8-9,12-17,20-21,26-31H,5-7H2/p+2/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1.
What are the key properties of 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one?
4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one has a molecular weight of 500.47 g/mol, XLogP of -6.52, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one is sourced from PubChem (CID 129118453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).