4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C10H15FN5O6P — CID 90928342

IUPAC4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNOP(=O)(C=C[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)ON
InChIInChI=1S/C10H15FN5O6P/c11-7-8(17)5(2-4-23(19,21-13)22-14)20-9(7)16-3-1-6(12)15-10(16)18/h1-5,7-9,17H,13-14H2,(H2,12,15,18)/t5-,7-,8-,9-/m1/s1
InChIKeyANAXLWBBADUMSN-ZOQUXTDFSA-N
MW351.23 g/mol
LogP-1.09
Rot. Bonds5

About 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 90928342) has the molecular formula C10H15FN5O6P and a molecular weight of 351.23 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID90928342
Molecular FormulaC10H15FN5O6P
Molecular Weight351.23 g/mol
Exact Mass351.07
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNOP(=O)(C=C[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)ON
InChIInChI=1S/C10H15FN5O6P/c11-7-8(17)5(2-4-23(19,21-13)22-14)20-9(7)16-3-1-6(12)15-10(16)18/h1-5,7-9,17H,13-14H2,(H2,12,15,18)/t5-,7-,8-,9-/m1/s1
InChIKeyANAXLWBBADUMSN-ZOQUXTDFSA-N
XLogP-1.09
TPSA177.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
lithium [[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 162338376
2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenylphosphonic acid
CID 68594152
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 90928342) is 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is NOP(=O)(C=C[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)ON.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is ANAXLWBBADUMSN-ZOQUXTDFSA-N. The full InChI is InChI=1S/C10H15FN5O6P/c11-7-8(17)5(2-4-23(19,21-13)22-14)20-9(7)16-3-1-6(12)15-10(16)18/h1-5,7-9,17H,13-14H2,(H2,12,15,18)/t5-,7-,8-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 351.23 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-5-(2-diaminooxyphosphorylethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90928342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).