4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid

C44H46N12O8 — CID 68940629

IUPAC4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)O)(c3ccccc3)n3c(-c4cnn(Cc5ccc(C(=O)O)cc5)c4)nc4c3c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChIInChI=1S/C44H46N12O8/c1-5-18-52-36-31(38(57)54(20-7-3)42(52)63)47-34(48-36)30-23-45-50-33(30)44(41(61)62,29-12-10-9-11-13-29)56-32-37(53(19-6-2)43(64)55(21-8-4)39(32)58)49-35(56)28-22-46-51(25-28)24-26-14-16-27(17-15-26)40(59)60/h9-17,22-23,25H,5-8,18-21,24H2,1-4H3,(H,45,50)(H,47,48)(H,59,60)(H,61,62)
InChIKeyCCCDWGNWUHNNIB-UHFFFAOYSA-N
MW870.93 g/mol
LogP4.08
Rot. Bonds17

About 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid

4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 68940629) has the molecular formula C44H46N12O8 and a molecular weight of 870.93 g/mol. Its IUPAC name is 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID68940629
Molecular FormulaC44H46N12O8
Molecular Weight870.93 g/mol
Exact Mass870.36
IUPAC Name4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)O)(c3ccccc3)n3c(-c4cnn(Cc5ccc(C(=O)O)cc5)c4)nc4c3c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChIInChI=1S/C44H46N12O8/c1-5-18-52-36-31(38(57)54(20-7-3)42(52)63)47-34(48-36)30-23-45-50-33(30)44(41(61)62,29-12-10-9-11-13-29)56-32-37(53(19-6-2)43(64)55(21-8-4)39(32)58)49-35(56)28-22-46-51(25-28)24-26-14-16-27(17-15-26)40(59)60/h9-17,22-23,25H,5-8,18-21,24H2,1-4H3,(H,45,50)(H,47,48)(H,59,60)(H,61,62)
InChIKeyCCCDWGNWUHNNIB-UHFFFAOYSA-N
XLogP4.08
TPSA255.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.93
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid (CID 68940629) is 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid is CCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)O)(c3ccccc3)n3c(-c4cnn(Cc5ccc(C(=O)O)cc5)c4)nc4c3c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O.
What is the InChIKey of 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is CCCDWGNWUHNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N12O8/c1-5-18-52-36-31(38(57)54(20-7-3)42(52)63)47-34(48-36)30-23-45-50-33(30)44(41(61)62,29-12-10-9-11-13-29)56-32-37(53(19-6-2)43(64)55(21-8-4)39(32)58)49-35(56)28-22-46-51(25-28)24-26-14-16-27(17-15-26)40(59)60/h9-17,22-23,25H,5-8,18-21,24H2,1-4H3,(H,45,50)(H,47,48)(H,59,60)(H,61,62).
What are the key properties of 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid?
4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 870.93 g/mol, XLogP of 4.08, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[carboxy-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-phenylmethyl]-2,6-dioxo-1,3-dipropylpurin-8-yl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 68940629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).