methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate

C36H37N7O10 — CID 10676407

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2nnnc2-c2ccccc2-c2ccc(CN3C(=O)CCc4c(C)nc(C)nc43)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H37N7O10/c1-18-25-15-16-28(47)42(33(25)38-19(2)37-18)17-23-11-13-24(14-12-23)26-9-7-8-10-27(26)34-39-40-41-43(34)35-31(52-22(5)46)29(50-20(3)44)30(51-21(4)45)32(53-35)36(48)49-6/h7-14,29-32,35H,15-17H2,1-6H3/t29-,30-,31+,32-,35+/m0/s1
InChIKeyHZBMZRJOCOYMDU-RSENBJTISA-N
MW727.73 g/mol
LogP2.76
Rot. Bonds9

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate (PubChem CID 10676407) has the molecular formula C36H37N7O10 and a molecular weight of 727.73 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate
PubChem CID10676407
Molecular FormulaC36H37N7O10
Molecular Weight727.73 g/mol
Exact Mass727.26
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2nnnc2-c2ccccc2-c2ccc(CN3C(=O)CCc4c(C)nc(C)nc43)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H37N7O10/c1-18-25-15-16-28(47)42(33(25)38-19(2)37-18)17-23-11-13-24(14-12-23)26-9-7-8-10-27(26)34-39-40-41-43(34)35-31(52-22(5)46)29(50-20(3)44)30(51-21(4)45)32(53-35)36(48)49-6/h7-14,29-32,35H,15-17H2,1-6H3/t29-,30-,31+,32-,35+/m0/s1
InChIKeyHZBMZRJOCOYMDU-RSENBJTISA-N
XLogP2.76
TPSA204.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate with MolForge

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Related Compounds

Sodium 6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 44355872
6-[5-[2-[4-[(2,4-Dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 44355873
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10555692
methyl (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 10746158
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
CID 10818685
sodium (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 23679110

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate (CID 10676407) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2nnnc2-c2ccccc2-c2ccc(CN3C(=O)CCc4c(C)nc(C)nc43)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate?
The InChIKey is HZBMZRJOCOYMDU-RSENBJTISA-N. The full InChI is InChI=1S/C36H37N7O10/c1-18-25-15-16-28(47)42(33(25)38-19(2)37-18)17-23-11-13-24(14-12-23)26-9-7-8-10-27(26)34-39-40-41-43(34)35-31(52-22(5)46)29(50-20(3)44)30(51-21(4)45)32(53-35)36(48)49-6/h7-14,29-32,35H,15-17H2,1-6H3/t29-,30-,31+,32-,35+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate has a molecular weight of 727.73 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]phenyl]tetrazol-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 10676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).