[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate

C10H14N5O9P — CID 118191443

IUPAC[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N5O9P/c1-22-10(4-23-25(19,20)21)7(13-14-11)6(17)8(24-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,12,16,18)(H2,19,20,21)/t6-,7+,8-,10-/m1/s1
InChIKeyNECBRBIFCBFVMC-IBCQBUCCSA-N
MW379.22 g/mol
LogP-1.44
Rot. Bonds6

About [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118191443) has the molecular formula C10H14N5O9P and a molecular weight of 379.22 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118191443
Molecular FormulaC10H14N5O9P
Molecular Weight379.22 g/mol
Exact Mass379.05
IUPAC Name[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N5O9P/c1-22-10(4-23-25(19,20)21)7(13-14-11)6(17)8(24-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,12,16,18)(H2,19,20,21)/t6-,7+,8-,10-/m1/s1
InChIKeyNECBRBIFCBFVMC-IBCQBUCCSA-N
XLogP-1.44
TPSA209.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
1-[4-azido-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22677620
2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 118604619
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2R,4R,5S)-5-(3-azidopropyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174100775
[[4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171323050
Uridine 5'-monophosphate, disodium salt
CID 123134060
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137282428

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 118191443) is [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate is CO[C@]1(COP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NECBRBIFCBFVMC-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H14N5O9P/c1-22-10(4-23-25(19,20)21)7(13-14-11)6(17)8(24-10)15-3-2-5(16)12-9(15)18/h2-3,6-8,17H,4H2,1H3,(H,12,16,18)(H2,19,20,21)/t6-,7+,8-,10-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 379.22 g/mol, XLogP of -1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118191443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).