[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

C10H12N5O8P — CID 59289374

IUPAC[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILES[N-]=[N+]=N[C@]1(/C=C/P(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N5O8P/c11-14-13-10(2-4-24(20,21)22)7(18)6(17)8(23-10)15-3-1-5(16)12-9(15)19/h1-4,6-8,17-18H,(H,12,16,19)(H2,20,21,22)/b4-2+/t6-,7+,8-,10-/m1/s1
InChIKeyXZECTFKFNLTVSI-CCGAUDCKSA-N
MW361.21 g/mol
LogP-1.51
Rot. Bonds4

About [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 59289374) has the molecular formula C10H12N5O8P and a molecular weight of 361.21 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID59289374
Molecular FormulaC10H12N5O8P
Molecular Weight361.21 g/mol
Exact Mass361.04
IUPAC Name[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILES[N-]=[N+]=N[C@]1(/C=C/P(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N5O8P/c11-14-13-10(2-4-24(20,21)22)7(18)6(17)8(23-10)15-3-1-5(16)12-9(15)19/h1-4,6-8,17-18H,(H,12,16,19)(H2,20,21,22)/b4-2+/t6-,7+,8-,10-/m1/s1
InChIKeyXZECTFKFNLTVSI-CCGAUDCKSA-N
XLogP-1.51
TPSA210.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 25153167
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2R,3R,5S)-5-azido-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25185462
1-[(2S,3S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175678174
1-[4-azido-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22677620
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (CID 59289374) is [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is [N-]=[N+]=N[C@]1(/C=C/P(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is XZECTFKFNLTVSI-CCGAUDCKSA-N. The full InChI is InChI=1S/C10H12N5O8P/c11-14-13-10(2-4-24(20,21)22)7(18)6(17)8(23-10)15-3-1-5(16)12-9(15)19/h1-4,6-8,17-18H,(H,12,16,19)(H2,20,21,22)/b4-2+/t6-,7+,8-,10-/m1/s1.
What are the key properties of [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 361.21 g/mol, XLogP of -1.51, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 59289374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).