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

C29H26FN7O7 — CID 91571968

IUPAC2-[[(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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C29H26FN7O7/c1-2-31-29(41)36-24-20-25(33-13-32-24)37(14-34-20)27-23-21(42-18(43-23)12-11-15-7-4-3-5-8-15)22(44-27)26(38)35-19-16(28(39)40)9-6-10-17(19)30/h3-14,18,21-23,27H,2H2,1H3,(H,35,38)(H,39,40)(H2,31,32,33,36,41)/t18-,21?,22?,23?,27?/m0/s1
InChIKeyNQWMDYHUKNESFA-KXEBGOAGSA-N
MW603.57 g/mol
LogP3.16
Rot. Bonds8

About 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

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 (PubChem CID 91571968) has the molecular formula C29H26FN7O7 and a molecular weight of 603.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID91571968
Molecular FormulaC29H26FN7O7
Molecular Weight603.57 g/mol
Exact Mass603.19
IUPAC Name2-[[(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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C29H26FN7O7/c1-2-31-29(41)36-24-20-25(33-13-32-24)37(14-34-20)27-23-21(42-18(43-23)12-11-15-7-4-3-5-8-15)22(44-27)26(38)35-19-16(28(39)40)9-6-10-17(19)30/h3-14,18,21-23,27H,2H2,1H3,(H,35,38)(H,39,40)(H2,31,32,33,36,41)/t18-,21?,22?,23?,27?/m0/s1
InChIKeyNQWMDYHUKNESFA-KXEBGOAGSA-N
XLogP3.16
TPSA178.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.57
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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]acetic acid
CID 91374766
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
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
(2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
CID 91197341
2-[[(2S,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 89324074
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-[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-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-oxoethyl]benzoic acid
CID 91262982
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
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
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid
CID 59659028
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2c(F)cccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21.
What is the InChIKey of 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?
The InChIKey is NQWMDYHUKNESFA-KXEBGOAGSA-N. The full InChI is InChI=1S/C29H26FN7O7/c1-2-31-29(41)36-24-20-25(33-13-32-24)37(14-34-20)27-23-21(42-18(43-23)12-11-15-7-4-3-5-8-15)22(44-27)26(38)35-19-16(28(39)40)9-6-10-17(19)30/h3-14,18,21-23,27H,2H2,1H3,(H,35,38)(H,39,40)(H2,31,32,33,36,41)/t18-,21?,22?,23?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91571968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).