[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H16N3O8P — CID 174088258

IUPAC[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=C(ON)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@@H]1O
InChIInChI=1S/C10H16N3O8P/c1-5-12-7(21-11)2-3-13(5)10-9(15)8(14)6(20-10)4-19-22(16,17)18/h2-3,6,8-10,14-15H,1,4,11H2,(H2,16,17,18)/t6-,8?,9+,10-/m1/s1
InChIKeyDWKDKTCCXZOGMK-HZRXXTQPSA-N
MW337.23 g/mol
LogP-1.87
Rot. Bonds4

About [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 174088258) has the molecular formula C10H16N3O8P and a molecular weight of 337.23 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID174088258
Molecular FormulaC10H16N3O8P
Molecular Weight337.23 g/mol
Exact Mass337.07
IUPAC Name[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=C(ON)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@@H]1O
InChIInChI=1S/C10H16N3O8P/c1-5-12-7(21-11)2-3-13(5)10-9(15)8(14)6(20-10)4-19-22(16,17)18/h2-3,6,8-10,14-15H,1,4,11H2,(H2,16,17,18)/t6-,8?,9+,10-/m1/s1
InChIKeyDWKDKTCCXZOGMK-HZRXXTQPSA-N
XLogP-1.87
TPSA167.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 161021300
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
[(3S,4R)-3,4-dihydroxy-5-[5-(hydroxyamino)-3-methylidene-2-oxoazepin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 170065680
[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122592761
[(2R,3S)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 157317708
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[(2R,5R)-3,4-dihydroxy-5-(4-oxo-2,3-dihydropyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 177270685
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 149285475
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(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,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 174088258) is [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is C=C1N=C(ON)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DWKDKTCCXZOGMK-HZRXXTQPSA-N. The full InChI is InChI=1S/C10H16N3O8P/c1-5-12-7(21-11)2-3-13(5)10-9(15)8(14)6(20-10)4-19-22(16,17)18/h2-3,6,8-10,14-15H,1,4,11H2,(H2,16,17,18)/t6-,8?,9+,10-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 337.23 g/mol, XLogP of -1.87, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).