[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25N3O13P2 — CID 164618603

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOC(=O)c1cccc(CONc2ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c1
InChIInChI=1S/C19H25N3O13P2/c1-32-18(25)12-4-2-3-11(7-12)8-33-21-14-5-6-22(19(26)20-14)17-16(24)15(23)13(35-17)9-34-37(30,31)10-36(27,28)29/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,30,31)(H,20,21,26)(H2,27,28,29)/t13-,15-,16-,17-/m1/s1
InChIKeyJADWLNITVAQLER-MWQQHZPXSA-N
MW565.37 g/mol
LogP-0.47
Rot. Bonds11

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164618603) has the molecular formula C19H25N3O13P2 and a molecular weight of 565.37 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID164618603
Molecular FormulaC19H25N3O13P2
Molecular Weight565.37 g/mol
Exact Mass565.09
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOC(=O)c1cccc(CONc2ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c1
InChIInChI=1S/C19H25N3O13P2/c1-32-18(25)12-4-2-3-11(7-12)8-33-21-14-5-6-22(19(26)20-14)17-16(24)15(23)13(35-17)9-34-37(30,31)10-36(27,28)29/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,30,31)(H,20,21,26)(H2,27,28,29)/t13-,15-,16-,17-/m1/s1
InChIKeyJADWLNITVAQLER-MWQQHZPXSA-N
XLogP-0.47
TPSA236.20 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164618603) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is COC(=O)c1cccc(CONc2ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2)c1.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JADWLNITVAQLER-MWQQHZPXSA-N. The full InChI is InChI=1S/C19H25N3O13P2/c1-32-18(25)12-4-2-3-11(7-12)8-33-21-14-5-6-22(19(26)20-14)17-16(24)15(23)13(35-17)9-34-37(30,31)10-36(27,28)29/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,30,31)(H,20,21,26)(H2,27,28,29)/t13-,15-,16-,17-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 565.37 g/mol, XLogP of -0.47, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(3-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164618603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).