[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16ClFN3O13P3 — CID 122507600

IUPAC[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1[nH]c(=O)ncc1[C@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIInChI=1S/C10H16ClFN3O13P3/c11-2-10(3-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)5(12)6(26-10)4-1-14-9(17)15-8(4)13/h1,5-7,16H,2-3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,13,14,15,17)/t5-,6+,7-,10+/m0/s1
InChIKeyXXPWSTYORYZWSN-HEZDBXPZSA-N
MW533.62 g/mol
LogP-0.56
Rot. Bonds9

About [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122507600) has the molecular formula C10H16ClFN3O13P3 and a molecular weight of 533.62 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122507600
Molecular FormulaC10H16ClFN3O13P3
Molecular Weight533.62 g/mol
Exact Mass532.96
IUPAC Name[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1[nH]c(=O)ncc1[C@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIInChI=1S/C10H16ClFN3O13P3/c11-2-10(3-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)5(12)6(26-10)4-1-14-9(17)15-8(4)13/h1,5-7,16H,2-3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,13,14,15,17)/t5-,6+,7-,10+/m0/s1
InChIKeyXXPWSTYORYZWSN-HEZDBXPZSA-N
XLogP-0.56
TPSA261.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 5-0.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,4S,5S)-4-fluoro-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543139
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,3R,4R,5R)-2-(chloromethyl)-5-(2,6-diamino-4,5-dihydropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761562
[[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170220548
[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118595245
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[[(2R,3S,4S)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11721927
[[(2R,4S,5S)-5-(6-fluoro-2-oxo-1H-pyrimidin-5-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543180
[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429158
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612365
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78137565
[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723894

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122507600) is [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1[nH]c(=O)ncc1[C@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XXPWSTYORYZWSN-HEZDBXPZSA-N. The full InChI is InChI=1S/C10H16ClFN3O13P3/c11-2-10(3-25-30(21,22)28-31(23,24)27-29(18,19)20)7(16)5(12)6(26-10)4-1-14-9(17)15-8(4)13/h1,5-7,16H,2-3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,13,14,15,17)/t5-,6+,7-,10+/m0/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 533.62 g/mol, XLogP of -0.56, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-5-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122507600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).