[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate

C9H11IN4O6 — CID 10916312

IUPAC[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate
SMILESNc1nc(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I
InChIInChI=1S/C9H11IN4O6/c10-4-2-13(9(16)12-8(4)11)7-1-5(20-14(17)18)6(3-15)19-7/h2,5-7,15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
InChIKeyHRDXGNISVLWZCO-RRKCRQDMSA-N
MW398.11 g/mol
LogP-0.71
Rot. Bonds4

About [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate

[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate (PubChem CID 10916312) has the molecular formula C9H11IN4O6 and a molecular weight of 398.11 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate
PubChem CID10916312
Molecular FormulaC9H11IN4O6
Molecular Weight398.11 g/mol
Exact Mass397.97
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate
SMILESNc1nc(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I
InChIInChI=1S/C9H11IN4O6/c10-4-2-13(9(16)12-8(4)11)7-1-5(20-14(17)18)6(3-15)19-7/h2,5-7,15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
InChIKeyHRDXGNISVLWZCO-RRKCRQDMSA-N
XLogP-0.71
TPSA142.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10092318
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 159747826
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
4-amino-1-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 176808452
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
[[[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 122706513
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 58060003
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate (CID 10916312) is [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate is Nc1nc(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate?
The InChIKey is HRDXGNISVLWZCO-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H11IN4O6/c10-4-2-13(9(16)12-8(4)11)7-1-5(20-14(17)18)6(3-15)19-7/h2,5-7,15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate?
[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate has a molecular weight of 398.11 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] nitrate is sourced from PubChem (CID 10916312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).