methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C28H25FN6O13 — CID 71495232

IUPACmethyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)O[C@H]3[C@H](F)[C@H](n4ccc(N)nc4=O)O[C@@]3(CO)N=[N+]=[N-])cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C28H25FN6O13/c1-40-13-6-11(25(37)42-3)16(21-19(13)43-9-45-21)17-12(7-14(41-2)20-22(17)46-10-44-20)26(38)47-23-18(29)24(48-28(23,8-36)33-34-31)35-5-4-15(30)32-27(35)39/h4-7,18,23-24,36H,8-10H2,1-3H3,(H2,30,32,39)/t18-,23-,24+,28+/m0/s1
InChIKeyQSITVDTVKMJTAB-ZGQHXOITSA-N
MW672.53 g/mol
LogP1.85
Rot. Bonds9

About methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 71495232) has the molecular formula C28H25FN6O13 and a molecular weight of 672.53 g/mol. Its IUPAC name is methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID71495232
Molecular FormulaC28H25FN6O13
Molecular Weight672.53 g/mol
Exact Mass672.15
IUPAC Namemethyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1-c1c(C(=O)O[C@H]3[C@H](F)[C@H](n4ccc(N)nc4=O)O[C@@]3(CO)N=[N+]=[N-])cc(OC)c3c1OCO3)OCO2
InChIInChI=1S/C28H25FN6O13/c1-40-13-6-11(25(37)42-3)16(21-19(13)43-9-45-21)17-12(7-14(41-2)20-22(17)46-10-44-20)26(38)47-23-18(29)24(48-28(23,8-36)33-34-31)35-5-4-15(30)32-27(35)39/h4-7,18,23-24,36H,8-10H2,1-3H3,(H2,30,32,39)/t18-,23-,24+,28+/m0/s1
InChIKeyQSITVDTVKMJTAB-ZGQHXOITSA-N
XLogP1.85
TPSA247.11 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 71495232) is methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)O[C@H]3[C@H](F)[C@H](n4ccc(N)nc4=O)O[C@@]3(CO)N=[N+]=[N-])cc(OC)c3c1OCO3)OCO2.
What is the InChIKey of methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is QSITVDTVKMJTAB-ZGQHXOITSA-N. The full InChI is InChI=1S/C28H25FN6O13/c1-40-13-6-11(25(37)42-3)16(21-19(13)43-9-45-21)17-12(7-14(41-2)20-22(17)46-10-44-20)26(38)47-23-18(29)24(48-28(23,8-36)33-34-31)35-5-4-15(30)32-27(35)39/h4-7,18,23-24,36H,8-10H2,1-3H3,(H2,30,32,39)/t18-,23-,24+,28+/m0/s1.
What are the key properties of methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 672.53 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxycarbonyl-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 71495232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).