[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)

C35H37N5O8 — CID 143157589

IUPAC[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)OC[C@@H]2C[C@H](C)[C@H](c3[nH]nc4c(=O)[nH]c(N)nc34)O2)cc1
InChIInChI=1S/C19H21N5O4.2C8H8O2/c1-9-3-5-11(6-4-9)18(26)27-8-12-7-10(2)16(28-12)14-13-15(24-23-14)17(25)22-19(20)21-13;2*1-6-2-4-7(5-3-6)8(9)10/h3-6,10,12,16H,7-8H2,1-2H3,(H,23,24)(H3,20,21,22,25);2*2-5H,1H3,(H,9,10)/t10-,12-,16+;;/m0../s1
InChIKeyLCBYEIXWUWNOSC-ZJJXAGPOSA-N
MW655.71 g/mol
LogP5.25
Rot. Bonds6

About [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)

[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) (PubChem CID 143157589) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid).

Molecular Properties

Compound Name[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
PubChem CID143157589
Molecular FormulaC35H37N5O8
Molecular Weight655.71 g/mol
Exact Mass655.26
IUPAC Name[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)
SMILESCc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)OC[C@@H]2C[C@H](C)[C@H](c3[nH]nc4c(=O)[nH]c(N)nc34)O2)cc1
InChIInChI=1S/C19H21N5O4.2C8H8O2/c1-9-3-5-11(6-4-9)18(26)27-8-12-7-10(2)16(28-12)14-13-15(24-23-14)17(25)22-19(20)21-13;2*1-6-2-4-7(5-3-6)8(9)10/h3-6,10,12,16H,7-8H2,1-2H3,(H,23,24)(H3,20,21,22,25);2*2-5H,1H3,(H,9,10)/t10-,12-,16+;;/m0../s1
InChIKeyLCBYEIXWUWNOSC-ZJJXAGPOSA-N
XLogP5.25
TPSA210.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)?
The IUPAC name of [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) (CID 143157589) is [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid).
What is the SMILES notation for [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)?
The canonical SMILES for [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) is Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)OC[C@@H]2C[C@H](C)[C@H](c3[nH]nc4c(=O)[nH]c(N)nc34)O2)cc1.
What is the InChIKey of [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)?
The InChIKey is LCBYEIXWUWNOSC-ZJJXAGPOSA-N. The full InChI is InChI=1S/C19H21N5O4.2C8H8O2/c1-9-3-5-11(6-4-9)18(26)27-8-12-7-10(2)16(28-12)14-13-15(24-23-14)17(25)22-19(20)21-13;2*1-6-2-4-7(5-3-6)8(9)10/h3-6,10,12,16H,7-8H2,1-2H3,(H,23,24)(H3,20,21,22,25);2*2-5H,1H3,(H,9,10)/t10-,12-,16+;;/m0../s1.
What are the key properties of [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid)?
[(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) has a molecular weight of 655.71 g/mol, XLogP of 5.25, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(5-amino-7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl 4-methylbenzoate;bis(4-methylbenzoic acid) is sourced from PubChem (CID 143157589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).