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

C30H31N7O7 — CID 10746158

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](n2nnc(-c3ccccc3-c3ccc(CN4C(=O)CCc5c(C)nc(C)nc54)cc3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H31N7O7/c1-15-19-12-13-22(38)36(28(19)32-16(2)31-15)14-17-8-10-18(11-9-17)20-6-4-5-7-21(20)27-33-35-37(34-27)29-25(41)23(39)24(40)26(44-29)30(42)43-3/h4-11,23-26,29,39-41H,12-14H2,1-3H3/t23-,24-,25+,26-,29+/m0/s1
InChIKeyGEWUFQJMLHZBSD-LGUFPPMKSA-N
MW601.62 g/mol
LogP1.05
Rot. Bonds6

About 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

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 (PubChem CID 10746158) has the molecular formula C30H31N7O7 and a molecular weight of 601.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10746158
Molecular FormulaC30H31N7O7
Molecular Weight601.62 g/mol
Exact Mass601.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](n2nnc(-c3ccccc3-c3ccc(CN4C(=O)CCc5c(C)nc(C)nc54)cc3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H31N7O7/c1-15-19-12-13-22(38)36(28(19)32-16(2)31-15)14-17-8-10-18(11-9-17)20-6-4-5-7-21(20)27-33-35-37(34-27)29-25(41)23(39)24(40)26(44-29)30(42)43-3/h4-11,23-26,29,39-41H,12-14H2,1-3H3/t23-,24-,25+,26-,29+/m0/s1
InChIKeyGEWUFQJMLHZBSD-LGUFPPMKSA-N
XLogP1.05
TPSA185.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](n2nnc(-c3ccccc3-c3ccc(CN4C(=O)CCc5c(C)nc(C)nc54)cc3)n2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is GEWUFQJMLHZBSD-LGUFPPMKSA-N. The full InChI is InChI=1S/C30H31N7O7/c1-15-19-12-13-22(38)36(28(19)32-16(2)31-15)14-17-8-10-18(11-9-17)20-6-4-5-7-21(20)27-33-35-37(34-27)29-25(41)23(39)24(40)26(44-29)30(42)43-3/h4-11,23-26,29,39-41H,12-14H2,1-3H3/t23-,24-,25+,26-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.62 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10746158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).