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

C29H28N7NaO7 — CID 23679110

IUPACsodium (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
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)n3)cc1)C(=O)CC2.[Na+]
InChIInChI=1S/C29H29N7O7.Na/c1-14-18-11-12-21(37)35(27(18)31-15(2)30-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)26-32-34-36(33-26)28-24(40)22(38)23(39)25(43-28)29(41)42;/h3-10,22-25,28,38-40H,11-13H2,1-2H3,(H,41,42);/q;+1/p-1/t22-,23-,24+,25-,28+;/m0./s1
InChIKeyKENYOCDUSSMZFG-CMKFJBAYSA-M
MW609.58 g/mol
LogP-3.37
Rot. Bonds6

About 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

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 (PubChem CID 23679110) has the molecular formula C29H28N7NaO7 and a molecular weight of 609.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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 CID23679110
Molecular FormulaC29H28N7NaO7
Molecular Weight609.58 g/mol
Exact Mass609.19
IUPAC Namesodium (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
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)n3)cc1)C(=O)CC2.[Na+]
InChIInChI=1S/C29H29N7O7.Na/c1-14-18-11-12-21(37)35(27(18)31-15(2)30-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)26-32-34-36(33-26)28-24(40)22(38)23(39)25(43-28)29(41)42;/h3-10,22-25,28,38-40H,11-13H2,1-2H3,(H,41,42);/q;+1/p-1/t22-,23-,24+,25-,28+;/m0./s1
InChIKeyKENYOCDUSSMZFG-CMKFJBAYSA-M
XLogP-3.37
TPSA199.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 5-3.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)n3)cc1)C(=O)CC2.[Na+].
What is the InChIKey of 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?
The InChIKey is KENYOCDUSSMZFG-CMKFJBAYSA-M. The full InChI is InChI=1S/C29H29N7O7.Na/c1-14-18-11-12-21(37)35(27(18)31-15(2)30-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)26-32-34-36(33-26)28-24(40)22(38)23(39)25(43-28)29(41)42;/h3-10,22-25,28,38-40H,11-13H2,1-2H3,(H,41,42);/q;+1/p-1/t22-,23-,24+,25-,28+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 609.58 g/mol, XLogP of -3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23679110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).