(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

C29H29N7O7 — CID 10555692

IUPAC(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
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
InChIInChI=1S/C29H29N7O7/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)/t22-,23-,24+,25-,28+/m0/s1
InChIKeyZHBRSZKPYHGOOO-CPIYQPHESA-N
MW587.59 g/mol
LogP0.96
Rot. Bonds6

About (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

(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 (PubChem CID 10555692) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10555692
Molecular FormulaC29H29N7O7
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name(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
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
InChIInChI=1S/C29H29N7O7/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)/t22-,23-,24+,25-,28+/m0/s1
InChIKeyZHBRSZKPYHGOOO-CPIYQPHESA-N
XLogP0.96
TPSA196.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is ZHBRSZKPYHGOOO-CPIYQPHESA-N. The full InChI is InChI=1S/C29H29N7O7/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)/t22-,23-,24+,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.59 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10555692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).