2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid

C34H31N7O6 — CID 90946107

IUPAC2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C34H31N7O6/c42-33(43)24-14-8-7-11-22(24)17-35-18-25-28-29(47-26(46-28)16-15-21-9-3-1-4-10-21)32(45-25)41-20-38-27-30(36-19-37-31(27)41)40-34(44)39-23-12-5-2-6-13-23/h1-16,19-20,25-26,28-29,32,35H,17-18H2,(H,42,43)(H2,36,37,39,40,44)/t25-,26+,28?,29+,32-/m1/s1
InChIKeyURICQZSFFINXFK-UUZVRKHDSA-N
MW633.67 g/mol
LogP4.68
Rot. Bonds10

About 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid

2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid (PubChem CID 90946107) has the molecular formula C34H31N7O6 and a molecular weight of 633.67 g/mol. Its IUPAC name is 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid
PubChem CID90946107
Molecular FormulaC34H31N7O6
Molecular Weight633.67 g/mol
Exact Mass633.23
IUPAC Name2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C34H31N7O6/c42-33(43)24-14-8-7-11-22(24)17-35-18-25-28-29(47-26(46-28)16-15-21-9-3-1-4-10-21)32(45-25)41-20-38-27-30(36-19-37-31(27)41)40-34(44)39-23-12-5-2-6-13-23/h1-16,19-20,25-26,28-29,32,35H,17-18H2,(H,42,43)(H2,36,37,39,40,44)/t25-,26+,28?,29+,32-/m1/s1
InChIKeyURICQZSFFINXFK-UUZVRKHDSA-N
XLogP4.68
TPSA161.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid
CID 91528267
2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11962789
ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 59658937
2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
CID 157113428
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methylbenzoic acid
CID 11962240
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]propan-2-yl]benzoic acid
CID 11962345
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-fluorobenzoic acid
CID 91571968
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid
CID 91198678
2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
CID 59720340
methyl 3-[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 69330522
1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 58992499
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 11273179

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid (CID 90946107) is 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)O[C@@H]21.
What is the InChIKey of 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid?
The InChIKey is URICQZSFFINXFK-UUZVRKHDSA-N. The full InChI is InChI=1S/C34H31N7O6/c42-33(43)24-14-8-7-11-22(24)17-35-18-25-28-29(47-26(46-28)16-15-21-9-3-1-4-10-21)32(45-25)41-20-38-27-30(36-19-37-31(27)41)40-34(44)39-23-12-5-2-6-13-23/h1-16,19-20,25-26,28-29,32,35H,17-18H2,(H,42,43)(H2,36,37,39,40,44)/t25-,26+,28?,29+,32-/m1/s1.
What are the key properties of 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid?
2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid has a molecular weight of 633.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3aS,4R,6R)-4-[6-(phenylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 90946107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).