[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate

C19H22FN7O11P- — CID 71431396

IUPAC[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C(C)(OP(=O)([O-])O)C3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN7O11P/c1-7-5-26(17(31)22-15(7)29)11-3-9(24-25-21)13(36-11)19(2,38-39(33,34)35)14-10(28)4-12(37-14)27-6-8(20)16(30)23-18(27)32/h5-6,9-14,28H,3-4H2,1-2H3,(H,22,29,31)(H,23,30,32)(H2,33,34,35)/p-1
InChIKeyPAIYRTVFFKCXEE-UHFFFAOYSA-M
MW574.40 g/mol
LogP-1.61
Rot. Bonds7

About [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate

[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate (PubChem CID 71431396) has the molecular formula C19H22FN7O11P- and a molecular weight of 574.40 g/mol. Its IUPAC name is [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate.

Molecular Properties

Compound Name[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate
PubChem CID71431396
Molecular FormulaC19H22FN7O11P-
Molecular Weight574.40 g/mol
Exact Mass574.11
IUPAC Name[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C(C)(OP(=O)([O-])O)C3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H23FN7O11P/c1-7-5-26(17(31)22-15(7)29)11-3-9(24-25-21)13(36-11)19(2,38-39(33,34)35)14-10(28)4-12(37-14)27-6-8(20)16(30)23-18(27)32/h5-6,9-14,28H,3-4H2,1-2H3,(H,22,29,31)(H,23,30,32)(H2,33,34,35)/p-1
InChIKeyPAIYRTVFFKCXEE-UHFFFAOYSA-M
XLogP-1.61
TPSA266.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.40
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate?
The IUPAC name of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate (CID 71431396) is [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate.
What is the SMILES notation for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate?
The canonical SMILES for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate is Cc1cn(C2CC(N=[N+]=[N-])C(C(C)(OP(=O)([O-])O)C3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate?
The InChIKey is PAIYRTVFFKCXEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23FN7O11P/c1-7-5-26(17(31)22-15(7)29)11-3-9(24-25-21)13(36-11)19(2,38-39(33,34)35)14-10(28)4-12(37-14)27-6-8(20)16(30)23-18(27)32/h5-6,9-14,28H,3-4H2,1-2H3,(H,22,29,31)(H,23,30,32)(H2,33,34,35)/p-1.
What are the key properties of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate?
[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate has a molecular weight of 574.40 g/mol, XLogP of -1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] hydrogen phosphate is sourced from PubChem (CID 71431396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).