calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C23H30CaN4O5+2 — CID 10227805

IUPACcalcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12.[Ca+2]
InChIInChI=1S/C23H30N4O5.Ca/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+2/t19-;/m1./s1
InChIKeySDPNIVQKVHSXID-FSRHSHDFSA-N
MW482.59 g/mol
LogP2.12
Rot. Bonds11

About calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 10227805) has the molecular formula C23H30CaN4O5+2 and a molecular weight of 482.59 g/mol. Its IUPAC name is calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Namecalcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID10227805
Molecular FormulaC23H30CaN4O5+2
Molecular Weight482.59 g/mol
Exact Mass482.18
IUPAC Namecalcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12.[Ca+2]
InChIInChI=1S/C23H30N4O5.Ca/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+2/t19-;/m1./s1
InChIKeySDPNIVQKVHSXID-FSRHSHDFSA-N
XLogP2.12
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23692123
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10120466
3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10209861
(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate;[(1R)-1-phenylethyl]azanium
CID 159490583
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10167926
2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 176520441
lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
CID 23708961
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
CID 10311710
3-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22137704

Frequently Asked Questions

What is the IUPAC name of calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 10227805) is calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12.[Ca+2].
What is the InChIKey of calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SDPNIVQKVHSXID-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H30N4O5.Ca/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+2/t19-;/m1./s1.
What are the key properties of calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?
calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 482.59 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).